REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zpd_1_B DATA FIRST_RESID 2 DATA SEQUENCE SYTVGTYLAE RLVQIGLKHH FAVAGDYNLV LLDNLLLNKN MEQVYCCNEL DATA SEQUENCE NCGFSAEGYA RAKGAAAAVV TYSVGALSAF DAIGGAYAEN LPVILISGAP DATA SEQUENCE NNNDHAAGHV LHHALGKTDY HYQLEMAKNI TAAAEAIYTP EEAPAKIDHV DATA SEQUENCE IKTALREKKP VYLEIACNIA SMPCAAPGPA SALFNDEASD EASLNAAVDE DATA SEQUENCE TLKFIANRDK VAVLVGSKLR AAGAEEAAVK FTDALGGAVA TMAAAKSFFP DATA SEQUENCE EENALYIGTS WGEVSYPGVE KTMKEADAVI ALAPVFNDYS TTGWTDIPDP DATA SEQUENCE KKLVLAEPRS VVVNGIRFPS VHLKDYLTRL AQKVSKKTGS LDFFKSLNAG DATA SEQUENCE ELKKAAPADP SAPLVNAEIA RQVEALLTPN TTVIAETGDS WFNAQRMKLP DATA SEQUENCE NGARVEYEMQ WGHIGWSVPA AFGYAVGAPE RRNILMVGDG SFQLTAQEVA DATA SEQUENCE QMVRLKLPVI IFLINNYGYT IEVMIHDGPY NNIKNWDYAG LMEVFNGNGG DATA SEQUENCE YDSGAAKGLK AKTGGELAEA IKVALANTDG PTLIECFIGR EDCTEELVKW DATA SEQUENCE GKRVAAANSR KPVNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.217 58.200 0.028 0.000 1.107 2 S CB 0.000 63.248 63.200 0.080 0.000 0.593 3 Y N 1.934 122.264 120.300 0.050 0.000 2.457 3 Y HA 0.443 5.010 4.550 0.028 0.000 0.341 3 Y C 1.691 177.631 175.900 0.066 0.000 1.240 3 Y CA 1.248 59.391 58.100 0.071 0.000 1.437 3 Y CB 0.748 39.287 38.460 0.132 0.000 1.328 3 Y HN 0.941 nan 8.280 nan 0.000 0.588 4 T N -2.597 112.077 114.554 0.200 0.000 2.949 4 T HA 0.357 4.724 4.350 0.028 0.000 0.287 4 T C 0.891 175.687 174.700 0.160 0.000 1.034 4 T CA -0.789 61.391 62.100 0.133 0.000 1.018 4 T CB 0.978 69.888 68.868 0.070 0.000 1.135 4 T HN 0.340 nan 8.240 nan 0.000 0.532 5 V N 1.562 121.525 119.914 0.081 0.000 2.278 5 V HA -0.115 4.022 4.120 0.028 0.000 0.251 5 V C 2.911 179.061 176.094 0.094 0.000 1.062 5 V CA 2.669 64.999 62.300 0.048 0.000 1.038 5 V CB -1.574 30.251 31.823 0.003 0.000 0.646 5 V HN 1.112 nan 8.190 nan 0.000 0.447 6 G N -0.055 108.791 108.800 0.076 0.000 2.421 6 G HA2 -0.283 3.693 3.960 0.028 0.000 0.216 6 G HA3 -0.283 3.693 3.960 0.028 0.000 0.216 6 G C 1.748 176.702 174.900 0.091 0.000 1.171 6 G CA 1.693 46.831 45.100 0.063 0.000 0.775 6 G HN 0.598 nan 8.290 nan 0.000 0.543 7 T N -2.775 111.858 114.554 0.133 0.000 3.023 7 T HA -0.050 4.317 4.350 0.028 0.000 0.266 7 T C 2.061 176.950 174.700 0.315 0.000 1.093 7 T CA 1.053 63.251 62.100 0.163 0.000 1.129 7 T CB -0.340 68.573 68.868 0.076 0.000 0.899 7 T HN 0.277 nan 8.240 nan 0.000 0.491 8 Y N 1.721 122.150 120.300 0.215 0.000 2.114 8 Y HA -0.002 4.565 4.550 0.028 0.000 0.284 8 Y C 2.231 178.133 175.900 0.003 0.000 1.143 8 Y CA 1.383 59.529 58.100 0.078 0.000 1.135 8 Y CB -0.608 37.854 38.460 0.003 0.000 0.980 8 Y HN 0.208 nan 8.280 nan 0.000 0.499 9 L N 0.663 122.033 121.223 0.245 0.000 2.013 9 L HA -0.186 4.170 4.340 0.028 0.000 0.212 9 L C 2.418 179.285 176.870 -0.005 0.000 1.073 9 L CA 2.289 57.187 54.840 0.097 0.000 0.753 9 L CB -1.403 40.681 42.059 0.042 0.000 0.890 9 L HN 0.282 nan 8.230 nan 0.000 0.432 10 A N -0.750 122.067 122.820 -0.005 0.000 1.883 10 A HA -0.282 4.055 4.320 0.028 0.000 0.217 10 A C 2.272 179.838 177.584 -0.030 0.000 1.186 10 A CA 1.893 53.902 52.037 -0.047 0.000 0.624 10 A CB -0.836 18.152 19.000 -0.020 0.000 0.822 10 A HN 0.582 nan 8.150 nan 0.000 0.444 11 E N -0.184 120.014 120.200 -0.004 0.000 2.077 11 E HA -0.174 4.192 4.350 0.028 0.000 0.193 11 E C 2.172 178.707 176.600 -0.108 0.000 0.989 11 E CA 1.252 57.632 56.400 -0.033 0.000 0.800 11 E CB -0.169 29.529 29.700 -0.003 0.000 0.746 11 E HN 0.379 nan 8.360 nan 0.000 0.452 12 R N 0.135 120.533 120.500 -0.170 0.000 2.081 12 R HA -0.079 4.277 4.340 0.028 0.000 0.235 12 R C 2.516 178.772 176.300 -0.074 0.000 1.131 12 R CA 1.154 57.166 56.100 -0.148 0.000 0.960 12 R CB -0.979 29.238 30.300 -0.139 0.000 0.856 12 R HN 0.343 nan 8.270 nan 0.000 0.436 13 L N 0.080 121.270 121.223 -0.056 0.000 2.046 13 L HA -0.150 4.207 4.340 0.028 0.000 0.208 13 L C 2.497 179.369 176.870 0.003 0.000 1.077 13 L CA 1.014 55.838 54.840 -0.027 0.000 0.747 13 L CB -0.632 41.396 42.059 -0.052 0.000 0.896 13 L HN -0.063 nan 8.230 nan 0.000 0.432 14 V N -0.315 119.595 119.914 -0.006 0.000 2.343 14 V HA -0.316 3.821 4.120 0.028 0.000 0.247 14 V C 2.477 178.588 176.094 0.028 0.000 1.051 14 V CA 1.734 64.041 62.300 0.011 0.000 1.036 14 V CB -0.565 31.257 31.823 -0.001 0.000 0.654 14 V HN 0.511 nan 8.190 nan 0.000 0.451 15 Q N -0.221 119.589 119.800 0.017 0.000 2.181 15 Q HA -0.152 4.205 4.340 0.028 0.000 0.205 15 Q C 2.073 178.167 176.000 0.156 0.000 0.980 15 Q CA 1.927 57.764 55.803 0.055 0.000 0.862 15 Q CB -0.263 28.483 28.738 0.013 0.000 0.905 15 Q HN 0.876 nan 8.270 nan 0.000 0.429 16 I N -4.552 116.096 120.570 0.130 0.000 3.684 16 I HA 0.310 4.497 4.170 0.028 0.000 0.304 16 I C 0.966 177.227 176.117 0.240 0.000 1.278 16 I CA 0.758 62.211 61.300 0.255 0.000 1.272 16 I CB 0.219 38.244 38.000 0.042 0.000 1.029 16 I HN 0.178 nan 8.210 nan 0.000 0.458 17 G N 1.328 110.214 108.800 0.143 0.000 2.192 17 G HA2 -0.158 3.819 3.960 0.028 0.000 0.193 17 G HA3 -0.158 3.819 3.960 0.028 0.000 0.193 17 G C -0.191 174.778 174.900 0.116 0.000 0.999 17 G CA -0.407 44.755 45.100 0.104 0.000 0.659 17 G HN 0.214 nan 8.290 nan 0.000 0.503 18 L N 0.838 122.143 121.223 0.136 0.000 2.453 18 L HA 0.428 4.784 4.340 0.028 0.000 0.272 18 L C 1.459 178.399 176.870 0.116 0.000 1.182 18 L CA 0.499 55.456 54.840 0.195 0.000 0.858 18 L CB 0.828 42.971 42.059 0.141 0.000 1.120 18 L HN -0.014 nan 8.230 nan 0.000 0.474 19 K N 1.836 122.337 120.400 0.169 0.000 2.358 19 K HA 0.263 4.599 4.320 0.028 0.000 0.200 19 K C -0.434 175.895 176.600 -0.452 0.000 1.030 19 K CA 0.040 56.269 56.287 -0.095 0.000 1.097 19 K CB 0.339 32.787 32.500 -0.087 0.000 0.862 19 K HN 0.618 nan 8.250 nan 0.000 0.534 20 H N -0.446 118.537 119.070 -0.145 0.000 3.046 20 H HA 0.339 4.911 4.556 0.027 0.000 0.361 20 H C -0.507 174.457 175.328 -0.606 0.000 1.235 20 H CA -0.948 54.799 56.048 -0.502 0.000 1.146 20 H CB 1.335 30.623 29.762 -0.790 0.000 1.859 20 H HN 0.053 nan 8.280 nan 0.000 0.548 21 H N 0.336 119.084 119.070 -0.537 0.000 2.895 21 H HA 0.486 5.058 4.556 0.028 0.000 0.373 21 H C -1.602 173.397 175.328 -0.548 0.000 1.174 21 H CA -0.925 54.869 56.048 -0.423 0.000 1.144 21 H CB 1.268 30.924 29.762 -0.177 0.000 1.793 21 H HN 0.360 nan 8.280 nan 0.000 0.551 22 F N 0.640 120.537 119.950 -0.088 0.000 2.458 22 F HA 0.726 5.270 4.527 0.027 0.000 0.330 22 F C 0.262 176.082 175.800 0.032 0.000 1.082 22 F CA -0.382 57.567 58.000 -0.085 0.000 0.995 22 F CB 2.206 41.180 39.000 -0.044 0.000 1.170 22 F HN 0.890 nan 8.300 nan 0.000 0.478 23 A N 1.199 124.151 122.820 0.220 0.000 2.594 23 A HA 0.834 5.170 4.320 0.028 0.000 0.295 23 A C -2.010 175.742 177.584 0.281 0.000 1.071 23 A CA -0.728 51.457 52.037 0.246 0.000 0.685 23 A CB 1.611 20.775 19.000 0.274 0.000 1.285 23 A HN 0.498 nan 8.150 nan 0.000 0.405 24 V N 1.317 121.355 119.914 0.207 0.000 2.525 24 V HA 0.645 4.782 4.120 0.028 0.000 0.299 24 V C 0.668 176.835 176.094 0.122 0.000 1.034 24 V CA -0.299 62.096 62.300 0.157 0.000 0.863 24 V CB 1.237 33.121 31.823 0.101 0.000 0.999 24 V HN 1.575 nan 8.190 nan 0.000 0.423 25 A N 3.470 126.340 122.820 0.083 0.000 2.483 25 A HA 0.757 5.093 4.320 0.028 0.000 0.238 25 A C 0.642 178.270 177.584 0.072 0.000 1.070 25 A CA 0.724 52.797 52.037 0.060 0.000 0.770 25 A CB 0.333 19.323 19.000 -0.016 0.000 1.008 25 A HN 1.492 nan 8.150 nan 0.000 0.497 26 G N 0.233 109.093 108.800 0.099 0.000 2.703 26 G HA2 0.456 4.433 3.960 0.028 0.000 0.294 26 G HA3 0.456 4.433 3.960 0.028 0.000 0.294 26 G C -0.027 174.952 174.900 0.132 0.000 1.451 26 G CA 0.247 45.431 45.100 0.140 0.000 0.869 26 G HN 0.682 nan 8.290 nan 0.000 0.516 27 D N -0.399 120.058 120.400 0.095 0.000 2.218 27 D HA -0.180 4.477 4.640 0.028 0.000 0.204 27 D C 1.216 177.531 176.300 0.024 0.000 0.976 27 D CA 1.265 55.264 54.000 -0.001 0.000 0.853 27 D CB -0.187 40.545 40.800 -0.113 0.000 0.939 27 D HN 0.382 nan 8.370 nan 0.000 0.481 28 Y N 0.980 121.374 120.300 0.156 0.000 2.616 28 Y HA 0.005 4.575 4.550 0.033 0.000 0.296 28 Y C 1.380 177.330 175.900 0.083 0.000 1.154 28 Y CA 1.101 59.263 58.100 0.104 0.000 1.325 28 Y CB -0.434 38.096 38.460 0.117 0.000 1.007 28 Y HN 0.230 nan 8.280 nan 0.000 0.542 29 N N -1.553 117.276 118.700 0.215 0.000 2.143 29 N HA 0.041 4.798 4.740 0.028 0.000 0.222 29 N C 0.810 176.385 175.510 0.109 0.000 1.264 29 N CA 0.158 53.297 53.050 0.149 0.000 0.897 29 N CB -0.884 37.690 38.487 0.145 0.000 1.092 29 N HN 0.248 nan 8.380 nan 0.000 0.516 30 L N -0.121 121.155 121.223 0.089 0.000 2.046 30 L HA -0.043 4.314 4.340 0.028 0.000 0.208 30 L C 1.906 178.811 176.870 0.058 0.000 1.077 30 L CA 1.036 55.914 54.840 0.063 0.000 0.747 30 L CB -0.497 41.583 42.059 0.034 0.000 0.896 30 L HN 0.014 nan 8.230 nan 0.000 0.432 31 V N 0.055 120.002 119.914 0.054 0.000 2.358 31 V HA -0.269 3.868 4.120 0.028 0.000 0.246 31 V C 2.430 178.555 176.094 0.051 0.000 1.047 31 V CA 1.557 63.885 62.300 0.046 0.000 1.035 31 V CB -0.417 31.431 31.823 0.041 0.000 0.658 31 V HN 0.321 nan 8.190 nan 0.000 0.452 32 L N -0.115 121.144 121.223 0.059 0.000 2.042 32 L HA -0.172 4.185 4.340 0.028 0.000 0.210 32 L C 2.205 179.112 176.870 0.061 0.000 1.076 32 L CA 1.940 56.812 54.840 0.053 0.000 0.749 32 L CB -0.567 41.523 42.059 0.052 0.000 0.893 32 L HN 0.212 nan 8.230 nan 0.000 0.432 33 L N -0.719 120.556 121.223 0.088 0.000 2.046 33 L HA -0.226 4.131 4.340 0.028 0.000 0.208 33 L C 2.302 179.237 176.870 0.108 0.000 1.077 33 L CA 1.344 56.260 54.840 0.126 0.000 0.747 33 L CB -0.976 41.178 42.059 0.159 0.000 0.896 33 L HN 0.300 nan 8.230 nan 0.000 0.432 34 D N 0.067 120.513 120.400 0.076 0.000 2.104 34 D HA -0.187 4.469 4.640 0.028 0.000 0.194 34 D C 1.992 178.321 176.300 0.049 0.000 0.994 34 D CA 1.126 55.160 54.000 0.058 0.000 0.830 34 D CB -0.339 40.484 40.800 0.039 0.000 0.959 34 D HN 0.323 nan 8.370 nan 0.000 0.452 35 N N 0.359 119.084 118.700 0.042 0.000 2.120 35 N HA -0.087 4.670 4.740 0.028 0.000 0.188 35 N C 2.137 177.662 175.510 0.026 0.000 1.024 35 N CA 0.513 53.581 53.050 0.030 0.000 0.852 35 N CB -0.141 38.365 38.487 0.032 0.000 1.003 35 N HN 0.225 nan 8.380 nan 0.000 0.424 36 L N 1.090 122.328 121.223 0.026 0.000 2.083 36 L HA -0.126 4.231 4.340 0.028 0.000 0.209 36 L C 2.263 179.177 176.870 0.073 0.000 1.083 36 L CA 0.757 55.596 54.840 -0.001 0.000 0.752 36 L CB -0.365 41.647 42.059 -0.078 0.000 0.899 36 L HN 0.141 nan 8.230 nan 0.000 0.433 37 L N -0.585 120.696 121.223 0.096 0.000 2.275 37 L HA -0.179 4.177 4.340 0.028 0.000 0.215 37 L C 2.348 179.241 176.870 0.039 0.000 1.119 37 L CA 0.636 55.525 54.840 0.082 0.000 0.790 37 L CB -0.243 41.864 42.059 0.081 0.000 0.919 37 L HN 0.298 nan 8.230 nan 0.000 0.443 38 L N -0.714 120.523 121.223 0.024 0.000 2.191 38 L HA -0.142 4.215 4.340 0.028 0.000 0.212 38 L C 1.189 178.054 176.870 -0.008 0.000 1.103 38 L CA 0.444 55.284 54.840 -0.000 0.000 0.769 38 L CB -0.463 41.588 42.059 -0.014 0.000 0.908 38 L HN 0.299 nan 8.230 nan 0.000 0.438 39 N N 1.086 119.787 118.700 0.003 0.000 2.415 39 N HA -0.003 4.754 4.740 0.028 0.000 0.246 39 N C 0.433 175.940 175.510 -0.005 0.000 1.078 39 N CA 0.061 53.110 53.050 -0.002 0.000 0.942 39 N CB 0.945 39.435 38.487 0.005 0.000 1.140 39 N HN 0.001 nan 8.380 nan 0.000 0.501 40 K N 2.216 122.605 120.400 -0.017 0.000 2.487 40 K HA 0.111 4.448 4.320 0.028 0.000 0.192 40 K C 0.423 176.998 176.600 -0.042 0.000 1.027 40 K CA 0.074 56.345 56.287 -0.028 0.000 1.054 40 K CB 0.207 32.691 32.500 -0.026 0.000 0.824 40 K HN 0.494 nan 8.250 nan 0.000 0.510 41 N N 1.164 119.842 118.700 -0.037 0.000 2.461 41 N HA 0.019 4.775 4.740 0.028 0.000 0.188 41 N C 0.688 176.152 175.510 -0.077 0.000 1.134 41 N CA 0.305 53.326 53.050 -0.048 0.000 0.878 41 N CB 0.216 38.687 38.487 -0.028 0.000 0.972 41 N HN 0.394 nan 8.380 nan 0.000 0.456 42 M N -1.460 118.091 119.600 -0.081 0.000 2.575 42 M HA 0.498 4.994 4.480 0.028 0.000 0.284 42 M C -1.480 174.713 176.300 -0.178 0.000 1.253 42 M CA -0.793 54.421 55.300 -0.143 0.000 0.861 42 M CB 2.592 35.161 32.600 -0.051 0.000 1.733 42 M HN -0.308 nan 8.290 nan 0.000 0.462 43 E N 1.207 121.205 120.200 -0.336 0.000 2.214 43 E HA 0.334 4.701 4.350 0.028 0.000 0.274 43 E C -1.438 174.855 176.600 -0.512 0.000 0.977 43 E CA -0.756 55.453 56.400 -0.318 0.000 0.827 43 E CB 2.269 31.809 29.700 -0.266 0.000 1.130 43 E HN 0.620 nan 8.360 nan 0.000 0.394 44 Q N 2.174 121.642 119.800 -0.554 0.000 2.303 44 Q HA 0.330 4.686 4.340 0.028 0.000 0.257 44 Q C -1.441 174.002 176.000 -0.929 0.000 0.941 44 Q CA -0.521 54.731 55.803 -0.918 0.000 0.931 44 Q CB 1.050 29.464 28.738 -0.541 0.000 1.215 44 Q HN 0.267 nan 8.270 nan 0.000 0.437 45 V N 5.274 124.634 119.914 -0.923 0.000 2.459 45 V HA 0.344 4.481 4.120 0.028 0.000 0.295 45 V C -0.968 174.817 176.094 -0.515 0.000 1.029 45 V CA -0.676 61.219 62.300 -0.675 0.000 0.874 45 V CB 0.850 32.303 31.823 -0.618 0.000 0.985 45 V HN 0.669 nan 8.190 nan 0.000 0.438 46 Y N 2.380 122.728 120.300 0.080 0.000 2.352 46 Y HA 0.632 5.198 4.550 0.027 0.000 0.326 46 Y C 0.501 176.480 175.900 0.130 0.000 1.166 46 Y CA -0.728 57.428 58.100 0.092 0.000 1.182 46 Y CB 1.292 39.773 38.460 0.036 0.000 1.216 46 Y HN 0.557 nan 8.280 nan 0.000 0.474 47 C N 0.140 119.599 119.300 0.265 0.000 2.719 47 C HA 0.349 4.826 4.460 0.028 0.000 0.327 47 C C 1.436 176.465 174.990 0.065 0.000 1.238 47 C CA -0.665 58.437 59.018 0.141 0.000 1.727 47 C CB 1.555 29.399 27.740 0.173 0.000 2.256 47 C HN 1.105 nan 8.230 nan 0.000 0.489 48 C N 1.412 120.705 119.300 -0.011 0.000 2.466 48 C HA 0.036 4.513 4.460 0.028 0.000 0.278 48 C C 0.937 175.933 174.990 0.010 0.000 1.288 48 C CA 0.862 59.867 59.018 -0.022 0.000 1.722 48 C CB -1.517 26.182 27.740 -0.069 0.000 2.017 48 C HN 0.997 nan 8.230 nan 0.000 0.488 49 N N -0.733 117.979 118.700 0.022 0.000 2.774 49 N HA 0.264 5.021 4.740 0.028 0.000 0.264 49 N C -0.428 175.103 175.510 0.034 0.000 1.415 49 N CA -0.582 52.486 53.050 0.030 0.000 0.815 49 N CB 0.478 38.985 38.487 0.033 0.000 1.514 49 N HN -0.115 nan 8.380 nan 0.000 0.523 50 E N -0.539 119.673 120.200 0.020 0.000 2.230 50 E HA 0.100 4.467 4.350 0.028 0.000 0.192 50 E C 1.340 177.927 176.600 -0.022 0.000 0.987 50 E CA 0.242 56.645 56.400 0.005 0.000 0.841 50 E CB -0.104 29.585 29.700 -0.018 0.000 0.783 50 E HN 0.512 nan 8.360 nan 0.000 0.481 51 L N 1.068 122.283 121.223 -0.013 0.000 2.017 51 L HA -0.146 4.211 4.340 0.028 0.000 0.208 51 L C 1.335 178.183 176.870 -0.037 0.000 1.073 51 L CA 1.744 56.551 54.840 -0.055 0.000 0.745 51 L CB -0.389 41.695 42.059 0.042 0.000 0.894 51 L HN 0.019 nan 8.230 nan 0.000 0.432 52 N N -1.055 117.682 118.700 0.062 0.000 2.188 52 N HA -0.206 4.551 4.740 0.028 0.000 0.184 52 N C 2.037 177.583 175.510 0.060 0.000 1.018 52 N CA 1.453 54.565 53.050 0.103 0.000 0.858 52 N CB -1.098 37.427 38.487 0.063 0.000 0.989 52 N HN 0.545 nan 8.380 nan 0.000 0.426 53 C N 0.509 119.832 119.300 0.037 0.000 2.413 53 C HA -0.033 4.443 4.460 0.028 0.000 0.276 53 C C 2.754 177.724 174.990 -0.034 0.000 1.236 53 C CA 1.426 60.469 59.018 0.041 0.000 1.735 53 C CB -1.312 26.479 27.740 0.084 0.000 2.031 53 C HN 0.527 nan 8.230 nan 0.000 0.474 54 G N -0.896 107.861 108.800 -0.072 0.000 2.440 54 G HA2 -0.179 3.798 3.960 0.028 0.000 0.218 54 G HA3 -0.179 3.798 3.960 0.028 0.000 0.218 54 G C 1.339 176.172 174.900 -0.112 0.000 1.154 54 G CA 0.884 45.906 45.100 -0.131 0.000 0.767 54 G HN 0.492 nan 8.290 nan 0.000 0.552 55 F N 1.678 121.618 119.950 -0.017 0.000 2.325 55 F HA 0.064 4.609 4.527 0.030 0.000 0.299 55 F C 2.976 178.704 175.800 -0.119 0.000 1.090 55 F CA 0.813 58.812 58.000 -0.002 0.000 1.392 55 F CB -0.367 38.645 39.000 0.020 0.000 1.053 55 F HN 0.083 nan 8.300 nan 0.000 0.521 56 S N -0.003 115.660 115.700 -0.062 0.000 2.368 56 S HA -0.154 4.332 4.470 0.028 0.000 0.224 56 S C 2.420 176.596 174.600 -0.706 0.000 1.029 56 S CA 1.049 59.005 58.200 -0.407 0.000 0.988 56 S CB -0.645 62.231 63.200 -0.540 0.000 0.838 56 S HN 0.347 nan 8.310 nan 0.000 0.462 57 A N 1.573 124.061 122.820 -0.554 0.000 1.902 57 A HA -0.138 4.199 4.320 0.028 0.000 0.217 57 A C 2.088 179.699 177.584 0.045 0.000 1.181 57 A CA 1.402 53.312 52.037 -0.211 0.000 0.623 57 A CB -0.546 18.449 19.000 -0.009 0.000 0.818 57 A HN 0.438 nan 8.150 nan 0.000 0.443 58 E N -0.123 120.138 120.200 0.101 0.000 2.058 58 E HA -0.188 4.179 4.350 0.028 0.000 0.194 58 E C 2.167 178.918 176.600 0.252 0.000 0.997 58 E CA 1.505 58.043 56.400 0.229 0.000 0.801 58 E CB -0.515 29.433 29.700 0.413 0.000 0.746 58 E HN 0.508 nan 8.360 nan 0.000 0.450 59 G N -0.282 108.629 108.800 0.185 0.000 2.418 59 G HA2 -0.303 3.674 3.960 0.028 0.000 0.217 59 G HA3 -0.303 3.674 3.960 0.028 0.000 0.217 59 G C 1.549 176.576 174.900 0.212 0.000 1.158 59 G CA 0.904 46.111 45.100 0.178 0.000 0.771 59 G HN 0.380 nan 8.290 nan 0.000 0.545 60 Y N 1.908 122.211 120.300 0.006 0.000 2.224 60 Y HA -0.023 4.543 4.550 0.027 0.000 0.289 60 Y C 2.933 178.866 175.900 0.055 0.000 1.146 60 Y CA 1.412 59.532 58.100 0.034 0.000 1.182 60 Y CB -0.166 38.404 38.460 0.184 0.000 0.983 60 Y HN 0.252 nan 8.280 nan 0.000 0.524 61 A N 0.276 123.236 122.820 0.234 0.000 1.972 61 A HA -0.182 4.155 4.320 0.028 0.000 0.219 61 A C 2.220 179.854 177.584 0.083 0.000 1.169 61 A CA 1.605 53.730 52.037 0.146 0.000 0.635 61 A CB -0.536 18.559 19.000 0.158 0.000 0.810 61 A HN 0.533 nan 8.150 nan 0.000 0.446 62 R N -0.522 120.067 120.500 0.148 0.000 2.096 62 R HA -0.049 4.308 4.340 0.028 0.000 0.235 62 R C 2.405 178.771 176.300 0.111 0.000 1.127 62 R CA 1.211 57.429 56.100 0.197 0.000 0.968 62 R CB -0.366 30.151 30.300 0.362 0.000 0.861 62 R HN 0.515 nan 8.270 nan 0.000 0.440 63 A N 0.811 123.552 122.820 -0.131 0.000 1.874 63 A HA -0.055 4.281 4.320 0.028 0.000 0.214 63 A C 1.601 178.975 177.584 -0.351 0.000 1.189 63 A CA 1.100 52.829 52.037 -0.514 0.000 0.615 63 A CB 0.162 18.553 19.000 -1.015 0.000 0.830 63 A HN 0.000 nan 8.150 nan 0.000 0.443 64 K N -2.152 118.041 120.400 -0.345 0.000 2.373 64 K HA 0.285 4.622 4.320 0.028 0.000 0.200 64 K C 1.144 177.687 176.600 -0.096 0.000 1.054 64 K CA 0.795 56.923 56.287 -0.265 0.000 1.065 64 K CB 0.750 32.999 32.500 -0.418 0.000 0.886 64 K HN 0.714 nan 8.250 nan 0.000 0.546 65 G N 0.785 109.558 108.800 -0.045 0.000 2.279 65 G HA2 -0.193 3.784 3.960 0.028 0.000 0.223 65 G HA3 -0.193 3.784 3.960 0.028 0.000 0.223 65 G C 0.206 175.138 174.900 0.053 0.000 1.015 65 G CA 0.090 45.196 45.100 0.009 0.000 0.621 65 G HN 0.640 nan 8.290 nan 0.000 0.506 66 A N -0.998 121.879 122.820 0.096 0.000 2.599 66 A HA 1.138 5.474 4.320 0.028 0.000 0.290 66 A C -0.337 177.396 177.584 0.249 0.000 1.101 66 A CA 0.687 52.803 52.037 0.131 0.000 0.674 66 A CB 0.874 19.936 19.000 0.103 0.000 1.277 66 A HN 2.288 nan 8.150 nan 0.000 0.419 67 A N -0.894 122.058 122.820 0.220 0.000 2.586 67 A HA 1.027 5.364 4.320 0.028 0.000 0.290 67 A C -0.709 176.975 177.584 0.166 0.000 1.086 67 A CA 0.033 52.236 52.037 0.277 0.000 0.665 67 A CB 0.692 19.905 19.000 0.356 0.000 1.279 67 A HN 2.671 nan 8.150 nan 0.000 0.423 68 A N -0.537 122.384 122.820 0.168 0.000 2.515 68 A HA 0.974 5.311 4.320 0.028 0.000 0.298 68 A C -0.448 177.254 177.584 0.197 0.000 1.059 68 A CA 0.053 52.170 52.037 0.132 0.000 0.698 68 A CB 1.437 20.480 19.000 0.072 0.000 1.289 68 A HN 2.561 nan 8.150 nan 0.000 0.404 69 A N 0.990 123.899 122.820 0.147 0.000 2.374 69 A HA 0.709 5.046 4.320 0.028 0.000 0.305 69 A C -1.139 176.518 177.584 0.121 0.000 1.053 69 A CA -0.472 51.664 52.037 0.166 0.000 0.726 69 A CB 1.427 20.497 19.000 0.117 0.000 1.229 69 A HN 1.394 nan 8.150 nan 0.000 0.431 70 V N 3.228 123.230 119.914 0.147 0.000 2.378 70 V HA 0.634 4.770 4.120 0.028 0.000 0.288 70 V C 0.156 176.319 176.094 0.115 0.000 1.016 70 V CA -0.403 61.967 62.300 0.115 0.000 0.840 70 V CB 0.917 32.822 31.823 0.136 0.000 0.994 70 V HN 1.154 nan 8.190 nan 0.000 0.431 71 V N 1.559 121.523 119.914 0.083 0.000 3.155 71 V HA 0.779 4.915 4.120 0.028 0.000 0.313 71 V C -0.148 175.999 176.094 0.088 0.000 1.162 71 V CA -0.609 61.735 62.300 0.073 0.000 1.048 71 V CB 2.018 33.858 31.823 0.028 0.000 1.092 71 V HN 0.678 nan 8.190 nan 0.000 0.447 72 T N 0.030 114.640 114.554 0.092 0.000 2.918 72 T HA 0.464 4.831 4.350 0.028 0.000 0.283 72 T C -0.774 174.013 174.700 0.146 0.000 1.001 72 T CA -0.152 62.053 62.100 0.176 0.000 1.041 72 T CB 0.564 69.568 68.868 0.227 0.000 1.028 72 T HN 0.760 nan 8.240 nan 0.000 0.511 73 Y N 3.154 123.503 120.300 0.082 0.000 2.712 73 Y HA 0.212 4.777 4.550 0.025 0.000 0.333 73 Y C 1.674 177.555 175.900 -0.032 0.000 1.225 73 Y CA 1.796 59.855 58.100 -0.069 0.000 1.499 73 Y CB -0.010 38.213 38.460 -0.396 0.000 1.288 73 Y HN 0.990 nan 8.280 nan 0.000 0.575 74 S N 1.874 117.189 115.700 -0.641 0.000 3.844 74 S HA -0.341 4.146 4.470 0.028 0.000 0.256 74 S C 1.490 175.959 174.600 -0.217 0.000 1.740 74 S CA 2.918 60.860 58.200 -0.429 0.000 3.913 74 S CB -1.899 61.190 63.200 -0.184 0.000 0.658 74 S HN 1.419 nan 8.310 nan 0.000 0.463 75 V N 0.758 120.576 119.914 -0.160 0.000 2.515 75 V HA 0.277 4.414 4.120 0.028 0.000 0.250 75 V C 2.395 178.391 176.094 -0.164 0.000 1.058 75 V CA 2.504 64.701 62.300 -0.173 0.000 1.064 75 V CB -1.486 30.168 31.823 -0.283 0.000 0.675 75 V HN 0.878 nan 8.190 nan 0.000 0.461 76 G N -0.524 108.181 108.800 -0.159 0.000 2.459 76 G HA2 0.164 4.141 3.960 0.028 0.000 0.213 76 G HA3 0.164 4.141 3.960 0.028 0.000 0.213 76 G C 1.657 176.455 174.900 -0.170 0.000 1.155 76 G CA 0.758 45.790 45.100 -0.112 0.000 0.811 76 G HN 0.780 nan 8.290 nan 0.000 0.534 77 A N 0.489 123.148 122.820 -0.269 0.000 1.929 77 A HA 0.186 4.522 4.320 0.028 0.000 0.216 77 A C 2.295 179.389 177.584 -0.816 0.000 1.176 77 A CA 1.026 52.786 52.037 -0.462 0.000 0.628 77 A CB -0.353 18.354 19.000 -0.489 0.000 0.816 77 A HN 0.262 nan 8.150 nan 0.000 0.444 78 L N 0.828 121.660 121.223 -0.651 0.000 2.046 78 L HA -0.172 4.184 4.340 0.028 0.000 0.208 78 L C 2.984 179.707 176.870 -0.244 0.000 1.077 78 L CA 2.354 56.867 54.840 -0.545 0.000 0.747 78 L CB -0.587 41.335 42.059 -0.230 0.000 0.896 78 L HN 0.572 nan 8.230 nan 0.000 0.432 79 S N -1.195 114.414 115.700 -0.152 0.000 2.387 79 S HA -0.072 4.414 4.470 0.028 0.000 0.226 79 S C 2.155 176.728 174.600 -0.046 0.000 1.026 79 S CA 0.612 58.788 58.200 -0.041 0.000 0.972 79 S CB -0.745 62.445 63.200 -0.016 0.000 0.814 79 S HN 0.309 nan 8.310 nan 0.000 0.477 80 A N 1.421 124.179 122.820 -0.102 0.000 1.978 80 A HA 0.053 4.390 4.320 0.028 0.000 0.220 80 A C 1.839 179.456 177.584 0.055 0.000 1.170 80 A CA 1.254 53.251 52.037 -0.067 0.000 0.636 80 A CB -1.051 17.919 19.000 -0.050 0.000 0.810 80 A HN 0.478 nan 8.150 nan 0.000 0.448 81 F N 0.560 120.491 119.950 -0.032 0.000 2.192 81 F HA -0.174 4.373 4.527 0.032 0.000 0.301 81 F C 2.160 177.959 175.800 -0.001 0.000 1.079 81 F CA 1.099 59.086 58.000 -0.022 0.000 1.303 81 F CB -0.969 38.029 39.000 -0.003 0.000 1.024 81 F HN 0.324 nan 8.300 nan 0.000 0.494 82 D N 0.089 120.630 120.400 0.234 0.000 2.104 82 D HA -0.150 4.507 4.640 0.028 0.000 0.194 82 D C 2.262 178.625 176.300 0.105 0.000 0.994 82 D CA 1.422 55.607 54.000 0.309 0.000 0.830 82 D CB -0.155 40.838 40.800 0.323 0.000 0.959 82 D HN 0.191 nan 8.370 nan 0.000 0.452 83 A N 0.486 123.109 122.820 -0.328 0.000 1.969 83 A HA -0.094 4.243 4.320 0.028 0.000 0.218 83 A C 2.253 179.625 177.584 -0.354 0.000 1.169 83 A CA 0.694 52.265 52.037 -0.776 0.000 0.635 83 A CB -0.380 17.993 19.000 -1.045 0.000 0.810 83 A HN 0.249 nan 8.150 nan 0.000 0.445 84 I N 0.043 120.505 120.570 -0.180 0.000 2.252 84 I HA -0.144 4.043 4.170 0.028 0.000 0.245 84 I C 2.668 178.640 176.117 -0.241 0.000 1.102 84 I CA 1.400 62.631 61.300 -0.114 0.000 1.385 84 I CB -1.917 36.099 38.000 0.026 0.000 1.064 84 I HN 0.338 nan 8.210 nan 0.000 0.414 85 G N 0.742 109.336 108.800 -0.344 0.000 2.442 85 G HA2 -0.203 3.774 3.960 0.028 0.000 0.219 85 G HA3 -0.203 3.774 3.960 0.028 0.000 0.219 85 G C 1.756 175.769 174.900 -1.479 0.000 1.141 85 G CA 0.897 45.583 45.100 -0.690 0.000 0.763 85 G HN 0.472 nan 8.290 nan 0.000 0.554 86 G N 1.165 108.935 108.800 -1.718 0.000 2.446 86 G HA2 0.003 3.980 3.960 0.028 0.000 0.217 86 G HA3 0.003 3.980 3.960 0.028 0.000 0.217 86 G C 2.066 176.669 174.900 -0.495 0.000 1.168 86 G CA 1.571 45.759 45.100 -1.521 0.000 0.771 86 G HN 0.656 nan 8.290 nan 0.000 0.551 87 A N -0.267 122.396 122.820 -0.262 0.000 1.933 87 A HA -0.045 4.292 4.320 0.028 0.000 0.218 87 A C 2.209 179.735 177.584 -0.097 0.000 1.175 87 A CA 1.719 53.702 52.037 -0.088 0.000 0.628 87 A CB -0.641 18.339 19.000 -0.034 0.000 0.814 87 A HN 0.458 nan 8.150 nan 0.000 0.444 88 Y N 0.482 120.637 120.300 -0.241 0.000 2.145 88 Y HA -0.110 4.464 4.550 0.040 0.000 0.286 88 Y C 2.709 178.528 175.900 -0.136 0.000 1.145 88 Y CA 1.357 59.352 58.100 -0.176 0.000 1.148 88 Y CB -0.497 37.847 38.460 -0.193 0.000 0.981 88 Y HN 0.308 nan 8.280 nan 0.000 0.507 89 A N -0.213 122.629 122.820 0.037 0.000 1.972 89 A HA -0.136 4.201 4.320 0.028 0.000 0.219 89 A C 1.760 179.364 177.584 0.032 0.000 1.169 89 A CA 1.840 53.941 52.037 0.107 0.000 0.635 89 A CB -0.379 18.760 19.000 0.231 0.000 0.810 89 A HN 0.508 nan 8.150 nan 0.000 0.446 90 E N 0.124 120.310 120.200 -0.023 0.000 2.465 90 E HA 0.048 4.414 4.350 0.028 0.000 0.195 90 E C -0.557 176.026 176.600 -0.028 0.000 1.028 90 E CA -0.248 56.145 56.400 -0.013 0.000 0.899 90 E CB -0.163 29.537 29.700 0.000 0.000 1.032 90 E HN 0.571 nan 8.360 nan 0.000 0.468 91 N N 0.740 119.385 118.700 -0.091 0.000 2.738 91 N HA -0.197 4.560 4.740 0.028 0.000 0.249 91 N C -0.787 174.674 175.510 -0.081 0.000 1.047 91 N CA 0.644 53.618 53.050 -0.127 0.000 0.707 91 N CB -1.524 36.903 38.487 -0.101 0.000 0.937 91 N HN 0.216 nan 8.380 nan 0.000 0.545 92 L N 0.390 121.576 121.223 -0.061 0.000 2.362 92 L HA 0.469 4.826 4.340 0.028 0.000 0.275 92 L C -2.085 174.772 176.870 -0.021 0.000 0.998 92 L CA -1.805 53.028 54.840 -0.011 0.000 0.820 92 L CB 2.159 44.250 42.059 0.053 0.000 1.270 92 L HN -0.212 nan 8.230 nan 0.000 0.415 93 P HA 0.115 nan 4.420 nan 0.000 0.260 93 P C -0.663 176.654 177.300 0.029 0.000 1.651 93 P CA -0.063 63.031 63.100 -0.011 0.000 1.139 93 P CB 0.350 32.039 31.700 -0.018 0.000 1.756 94 V N 5.373 125.306 119.914 0.030 0.000 2.394 94 V HA 0.314 4.451 4.120 0.028 0.000 0.282 94 V C 0.649 176.769 176.094 0.044 0.000 1.031 94 V CA -0.591 61.743 62.300 0.056 0.000 0.881 94 V CB 1.548 33.406 31.823 0.059 0.000 0.982 94 V HN 0.283 nan 8.190 nan 0.000 0.451 95 I N 5.950 126.549 120.570 0.049 0.000 2.297 95 I HA 0.291 4.478 4.170 0.028 0.000 0.291 95 I C -0.337 175.805 176.117 0.042 0.000 1.033 95 I CA -0.360 60.959 61.300 0.031 0.000 1.253 95 I CB 1.257 39.262 38.000 0.007 0.000 1.396 95 I HN 0.411 nan 8.210 nan 0.000 0.476 96 L N 8.940 130.197 121.223 0.057 0.000 2.281 96 L HA 0.513 4.870 4.340 0.028 0.000 0.285 96 L C -0.654 176.199 176.870 -0.028 0.000 1.074 96 L CA 0.175 55.057 54.840 0.069 0.000 0.817 96 L CB 0.568 42.735 42.059 0.181 0.000 1.168 96 L HN 0.388 nan 8.230 nan 0.000 0.434 97 I N 4.307 124.854 120.570 -0.038 0.000 2.389 97 I HA 0.378 4.565 4.170 0.028 0.000 0.288 97 I C -0.022 176.054 176.117 -0.069 0.000 0.999 97 I CA -0.030 61.205 61.300 -0.109 0.000 1.129 97 I CB 1.788 39.745 38.000 -0.071 0.000 1.288 97 I HN 0.580 nan 8.210 nan 0.000 0.444 98 S N 3.950 119.572 115.700 -0.130 0.000 2.475 98 S HA 0.748 5.234 4.470 0.028 0.000 0.298 98 S C 0.308 174.925 174.600 0.028 0.000 1.119 98 S CA -0.599 57.595 58.200 -0.009 0.000 1.085 98 S CB 0.988 64.218 63.200 0.049 0.000 1.028 98 S HN 0.787 nan 8.310 nan 0.000 0.489 99 G N 2.189 111.047 108.800 0.097 0.000 2.664 99 G HA2 0.571 4.548 3.960 0.028 0.000 0.242 99 G HA3 0.571 4.548 3.960 0.028 0.000 0.242 99 G C -0.171 174.787 174.900 0.098 0.000 1.225 99 G CA 0.147 45.320 45.100 0.123 0.000 0.849 99 G HN 1.161 nan 8.290 nan 0.000 0.581 100 A N 1.069 123.863 122.820 -0.044 0.000 2.588 100 A HA 0.859 5.196 4.320 0.028 0.000 0.290 100 A C -2.970 174.313 177.584 -0.501 0.000 1.136 100 A CA -1.248 50.564 52.037 -0.375 0.000 0.681 100 A CB 1.073 20.007 19.000 -0.110 0.000 1.282 100 A HN 0.508 nan 8.150 nan 0.000 0.421 101 P HA 0.027 nan 4.420 nan 0.000 0.268 101 P C -0.301 176.916 177.300 -0.137 0.000 1.208 101 P CA -0.244 62.544 63.100 -0.521 0.000 0.777 101 P CB 0.336 31.517 31.700 -0.865 0.000 0.875 102 N N 2.893 121.577 118.700 -0.026 0.000 2.293 102 N HA -0.122 4.635 4.740 0.028 0.000 0.253 102 N C 1.048 176.566 175.510 0.014 0.000 1.248 102 N CA 0.271 53.334 53.050 0.023 0.000 0.845 102 N CB 0.309 38.815 38.487 0.032 0.000 1.073 102 N HN 0.370 nan 8.380 nan 0.000 0.464 103 N N 3.403 122.157 118.700 0.091 0.000 2.512 103 N HA -0.118 4.639 4.740 0.028 0.000 0.183 103 N C 0.411 175.990 175.510 0.115 0.000 1.073 103 N CA 0.886 54.036 53.050 0.167 0.000 0.911 103 N CB -0.292 38.284 38.487 0.149 0.000 0.964 103 N HN 0.471 nan 8.380 nan 0.000 0.447 104 N N 0.629 119.359 118.700 0.049 0.000 2.494 104 N HA -0.058 4.699 4.740 0.028 0.000 0.182 104 N C 0.013 175.507 175.510 -0.027 0.000 1.076 104 N CA 0.598 53.663 53.050 0.024 0.000 0.908 104 N CB 0.025 38.539 38.487 0.045 0.000 0.967 104 N HN 0.340 nan 8.380 nan 0.000 0.449 105 D N -0.101 120.252 120.400 -0.078 0.000 2.340 105 D HA -0.005 4.652 4.640 0.028 0.000 0.220 105 D C 0.264 176.423 176.300 -0.236 0.000 1.039 105 D CA 0.382 54.297 54.000 -0.141 0.000 0.866 105 D CB 0.122 40.824 40.800 -0.163 0.000 0.913 105 D HN 0.315 nan 8.370 nan 0.000 0.523 106 H N 0.451 119.474 119.070 -0.078 0.000 2.582 106 H HA 0.335 4.906 4.556 0.025 0.000 0.345 106 H C 1.009 176.286 175.328 -0.085 0.000 1.104 106 H CA -0.020 55.992 56.048 -0.061 0.000 1.390 106 H CB 1.322 30.966 29.762 -0.198 0.000 1.461 106 H HN -0.049 nan 8.280 nan 0.000 0.551 107 A N 2.076 124.927 122.820 0.051 0.000 2.745 107 A HA -0.182 4.154 4.320 0.028 0.000 0.296 107 A C 1.151 178.689 177.584 -0.077 0.000 1.500 107 A CA 1.087 53.120 52.037 -0.007 0.000 0.766 107 A CB -1.861 17.137 19.000 -0.003 0.000 1.030 107 A HN 0.883 nan 8.150 nan 0.000 0.489 108 A N -1.190 121.536 122.820 -0.157 0.000 2.600 108 A HA 0.614 4.950 4.320 0.028 0.000 0.252 108 A C 2.052 179.463 177.584 -0.289 0.000 1.200 108 A CA 1.291 53.119 52.037 -0.348 0.000 0.981 108 A CB -0.307 18.237 19.000 -0.761 0.000 1.207 108 A HN 2.616 nan 8.150 nan 0.000 0.577 109 G N 0.323 109.069 108.800 -0.090 0.000 2.246 109 G HA2 -0.259 3.718 3.960 0.028 0.000 0.273 109 G HA3 -0.259 3.718 3.960 0.028 0.000 0.273 109 G C -0.209 174.807 174.900 0.193 0.000 1.055 109 G CA 0.611 45.737 45.100 0.044 0.000 0.851 109 G HN 0.831 nan 8.290 nan 0.000 0.500 110 H N -1.176 117.945 119.070 0.085 0.000 2.476 110 H HA 0.467 5.039 4.556 0.028 0.000 0.328 110 H C -0.079 175.352 175.328 0.171 0.000 1.073 110 H CA -1.205 54.900 56.048 0.095 0.000 1.229 110 H CB 1.992 31.790 29.762 0.059 0.000 1.432 110 H HN 0.103 nan 8.280 nan 0.000 0.477 111 V N 6.047 126.110 119.914 0.248 0.000 2.432 111 V HA 0.176 4.313 4.120 0.028 0.000 0.275 111 V C 0.126 176.348 176.094 0.214 0.000 1.043 111 V CA -0.356 62.086 62.300 0.236 0.000 0.925 111 V CB 0.892 32.800 31.823 0.142 0.000 0.985 111 V HN 0.526 nan 8.190 nan 0.000 0.466 112 L N 4.590 125.977 121.223 0.274 0.000 2.333 112 L HA 0.579 4.936 4.340 0.028 0.000 0.269 112 L C 0.328 177.308 176.870 0.183 0.000 1.010 112 L CA -1.004 53.929 54.840 0.154 0.000 0.818 112 L CB 1.714 43.732 42.059 -0.068 0.000 1.306 112 L HN 0.766 nan 8.230 nan 0.000 0.430 113 H N 1.127 120.245 119.070 0.079 0.000 2.852 113 H HA -0.008 4.566 4.556 0.031 0.000 0.362 113 H C -0.061 175.380 175.328 0.188 0.000 1.122 113 H CA 0.326 56.391 56.048 0.028 0.000 1.419 113 H CB 0.452 30.094 29.762 -0.201 0.000 1.401 113 H HN 0.743 nan 8.280 nan 0.000 0.609 114 H N -1.400 117.814 119.070 0.240 0.000 3.898 114 H HA -0.182 4.390 4.556 0.027 0.000 0.171 114 H C 0.429 175.919 175.328 0.270 0.000 0.920 114 H CA 0.978 57.168 56.048 0.237 0.000 1.238 114 H CB -1.734 28.198 29.762 0.283 0.000 0.997 114 H HN 0.918 nan 8.280 nan 0.000 0.380 115 A N 0.179 123.247 122.820 0.414 0.000 2.452 115 A HA 0.677 5.014 4.320 0.028 0.000 0.285 115 A C 1.531 179.265 177.584 0.250 0.000 1.209 115 A CA -0.110 52.212 52.037 0.475 0.000 0.940 115 A CB 0.408 19.848 19.000 0.732 0.000 1.440 115 A HN 0.105 nan 8.150 nan 0.000 0.480 116 L N -0.111 121.178 121.223 0.110 0.000 2.552 116 L HA 0.188 4.545 4.340 0.028 0.000 0.227 116 L C 1.676 178.549 176.870 0.006 0.000 1.146 116 L CA 1.092 55.906 54.840 -0.042 0.000 0.858 116 L CB -0.367 41.535 42.059 -0.261 0.000 0.969 116 L HN 1.180 nan 8.230 nan 0.000 0.451 117 G N -0.436 108.405 108.800 0.068 0.000 2.179 117 G HA2 -0.221 3.756 3.960 0.028 0.000 0.220 117 G HA3 -0.221 3.756 3.960 0.028 0.000 0.220 117 G C 0.339 175.259 174.900 0.033 0.000 0.990 117 G CA -0.182 44.954 45.100 0.061 0.000 0.646 117 G HN 0.313 nan 8.290 nan 0.000 0.517 118 K N -0.492 119.900 120.400 -0.013 0.000 2.416 118 K HA 0.661 4.997 4.320 0.028 0.000 0.244 118 K C 1.442 177.978 176.600 -0.105 0.000 1.044 118 K CA 0.040 56.290 56.287 -0.062 0.000 0.972 118 K CB 0.792 33.224 32.500 -0.115 0.000 1.286 118 K HN 0.192 nan 8.250 nan 0.000 0.500 119 T N -2.337 112.130 114.554 -0.145 0.000 3.129 119 T HA 0.095 4.461 4.350 0.028 0.000 0.267 119 T C -0.414 174.067 174.700 -0.365 0.000 1.018 119 T CA -0.472 61.553 62.100 -0.126 0.000 0.903 119 T CB -0.372 68.502 68.868 0.011 0.000 1.067 119 T HN 0.550 nan 8.240 nan 0.000 0.549 120 D N 0.295 120.354 120.400 -0.568 0.000 2.342 120 D HA 0.304 4.961 4.640 0.028 0.000 0.243 120 D C -0.963 174.896 176.300 -0.735 0.000 1.019 120 D CA -1.280 52.444 54.000 -0.461 0.000 0.864 120 D CB 0.911 41.648 40.800 -0.106 0.000 1.315 120 D HN 0.167 nan 8.370 nan 0.000 0.468 121 Y N -0.143 120.253 120.300 0.161 0.000 2.698 121 Y HA 0.134 4.702 4.550 0.030 0.000 0.261 121 Y C 1.094 177.119 175.900 0.207 0.000 1.104 121 Y CA -0.607 57.593 58.100 0.167 0.000 1.145 121 Y CB 0.122 38.589 38.460 0.011 0.000 1.191 121 Y HN 0.609 nan 8.280 nan 0.000 0.564 122 H N -2.251 116.968 119.070 0.249 0.000 2.551 122 H HA -0.001 4.554 4.556 -0.003 0.000 0.271 122 H C 1.401 176.815 175.328 0.144 0.000 0.984 122 H CA 0.323 56.494 56.048 0.204 0.000 1.164 122 H CB -0.495 29.369 29.762 0.170 0.000 1.437 122 H HN 0.550 nan 8.280 nan 0.000 0.550 123 Y N 1.585 121.835 120.300 -0.084 0.000 2.181 123 Y HA -0.178 4.377 4.550 0.008 0.000 0.288 123 Y C 2.591 178.532 175.900 0.069 0.000 1.146 123 Y CA 1.437 59.519 58.100 -0.030 0.000 1.164 123 Y CB -0.649 37.764 38.460 -0.078 0.000 0.982 123 Y HN 0.191 nan 8.280 nan 0.000 0.515 124 Q N 0.510 120.038 119.800 -0.454 0.000 2.050 124 Q HA -0.191 4.166 4.340 0.028 0.000 0.202 124 Q C 2.280 178.235 176.000 -0.075 0.000 0.980 124 Q CA 1.863 57.535 55.803 -0.218 0.000 0.840 124 Q CB -0.259 28.205 28.738 -0.457 0.000 0.898 124 Q HN 0.598 nan 8.270 nan 0.000 0.424 125 L N 1.167 122.372 121.223 -0.030 0.000 2.012 125 L HA -0.204 4.152 4.340 0.028 0.000 0.210 125 L C 2.030 178.822 176.870 -0.131 0.000 1.073 125 L CA 1.933 56.710 54.840 -0.104 0.000 0.748 125 L CB -0.461 41.684 42.059 0.144 0.000 0.891 125 L HN 0.199 nan 8.230 nan 0.000 0.431 126 E N -0.480 119.726 120.200 0.010 0.000 2.110 126 E HA -0.227 4.140 4.350 0.028 0.000 0.193 126 E C 2.217 178.781 176.600 -0.060 0.000 0.988 126 E CA 1.777 58.188 56.400 0.017 0.000 0.804 126 E CB -0.393 29.385 29.700 0.130 0.000 0.745 126 E HN 0.605 nan 8.360 nan 0.000 0.458 127 M N 0.332 119.903 119.600 -0.049 0.000 2.086 127 M HA -0.143 4.353 4.480 0.028 0.000 0.261 127 M C 2.399 178.441 176.300 -0.431 0.000 1.067 127 M CA 1.722 56.954 55.300 -0.114 0.000 1.116 127 M CB -0.359 32.311 32.600 0.116 0.000 1.348 127 M HN 0.060 nan 8.290 nan 0.000 0.407 128 A N 0.342 122.767 122.820 -0.659 0.000 1.978 128 A HA -0.181 4.155 4.320 0.028 0.000 0.220 128 A C 2.044 179.317 177.584 -0.519 0.000 1.170 128 A CA 1.667 53.136 52.037 -0.947 0.000 0.636 128 A CB -0.585 17.655 19.000 -1.267 0.000 0.810 128 A HN 0.453 nan 8.150 nan 0.000 0.448 129 K N -0.014 120.187 120.400 -0.331 0.000 2.209 129 K HA -0.101 4.236 4.320 0.028 0.000 0.204 129 K C 1.365 177.850 176.600 -0.193 0.000 1.048 129 K CA 1.175 57.348 56.287 -0.189 0.000 0.940 129 K CB -0.190 32.245 32.500 -0.108 0.000 0.729 129 K HN 0.480 nan 8.250 nan 0.000 0.451 130 N N 1.135 119.698 118.700 -0.229 0.000 2.381 130 N HA -0.091 4.665 4.740 0.028 0.000 0.182 130 N C 1.464 176.793 175.510 -0.300 0.000 1.025 130 N CA 1.124 54.044 53.050 -0.215 0.000 0.888 130 N CB 0.207 38.589 38.487 -0.174 0.000 0.965 130 N HN 0.400 nan 8.380 nan 0.000 0.438 131 I N -2.684 117.673 120.570 -0.355 0.000 4.102 131 I HA 0.246 4.433 4.170 0.028 0.000 0.325 131 I C -0.201 175.725 176.117 -0.318 0.000 1.471 131 I CA -0.440 60.609 61.300 -0.417 0.000 1.133 131 I CB 0.580 38.379 38.000 -0.334 0.000 1.184 131 I HN -0.230 nan 8.210 nan 0.000 0.451 132 T N -2.718 111.720 114.554 -0.192 0.000 2.916 132 T HA 0.759 5.125 4.350 0.028 0.000 0.292 132 T C 0.694 175.486 174.700 0.153 0.000 1.064 132 T CA -0.117 62.013 62.100 0.050 0.000 1.011 132 T CB 2.471 71.346 68.868 0.011 0.000 1.152 132 T HN 0.017 nan 8.240 nan 0.000 0.510 133 A N 0.373 123.312 122.820 0.199 0.000 2.081 133 A HA 0.734 5.070 4.320 0.028 0.000 0.214 133 A C 1.141 178.758 177.584 0.056 0.000 1.158 133 A CA 0.622 52.742 52.037 0.139 0.000 0.724 133 A CB -0.542 18.484 19.000 0.044 0.000 0.826 133 A HN 1.549 nan 8.150 nan 0.000 0.463 134 A N -1.477 121.365 122.820 0.037 0.000 2.574 134 A HA 0.738 5.074 4.320 0.028 0.000 0.297 134 A C -0.781 176.853 177.584 0.084 0.000 1.062 134 A CA 0.125 52.188 52.037 0.043 0.000 0.686 134 A CB 0.941 19.895 19.000 -0.077 0.000 1.285 134 A HN 1.596 nan 8.150 nan 0.000 0.403 135 A N 1.768 124.661 122.820 0.122 0.000 2.466 135 A HA 0.723 5.060 4.320 0.028 0.000 0.284 135 A C -1.313 176.388 177.584 0.194 0.000 1.049 135 A CA -0.385 51.775 52.037 0.204 0.000 0.760 135 A CB 1.140 20.204 19.000 0.106 0.000 1.274 135 A HN 0.626 nan 8.150 nan 0.000 0.412 136 E N 0.992 121.311 120.200 0.200 0.000 2.272 136 E HA 0.635 5.001 4.350 0.028 0.000 0.269 136 E C -0.631 175.976 176.600 0.013 0.000 0.877 136 E CA -0.560 55.890 56.400 0.082 0.000 0.755 136 E CB 2.395 32.115 29.700 0.034 0.000 1.192 136 E HN 0.868 nan 8.360 nan 0.000 0.422 137 A N 3.600 126.371 122.820 -0.081 0.000 2.305 137 A HA 0.674 5.010 4.320 0.028 0.000 0.322 137 A C -0.202 177.073 177.584 -0.515 0.000 1.187 137 A CA -0.584 51.273 52.037 -0.301 0.000 0.825 137 A CB 0.308 19.064 19.000 -0.407 0.000 1.164 137 A HN 0.569 nan 8.150 nan 0.000 0.498 138 I N 2.598 122.878 120.570 -0.482 0.000 2.355 138 I HA 0.267 4.453 4.170 0.028 0.000 0.288 138 I C -0.480 175.426 176.117 -0.353 0.000 0.999 138 I CA -0.135 60.949 61.300 -0.360 0.000 1.163 138 I CB 1.106 38.993 38.000 -0.187 0.000 1.316 138 I HN 0.793 nan 8.210 nan 0.000 0.454 139 Y N 2.975 123.243 120.300 -0.053 0.000 2.498 139 Y HA 0.122 4.684 4.550 0.020 0.000 0.259 139 Y C 1.340 177.219 175.900 -0.036 0.000 1.086 139 Y CA -0.330 57.735 58.100 -0.059 0.000 1.287 139 Y CB 0.346 38.731 38.460 -0.126 0.000 1.146 139 Y HN 0.506 nan 8.280 nan 0.000 0.523 140 T N -2.884 111.720 114.554 0.083 0.000 2.900 140 T HA 0.328 4.695 4.350 0.028 0.000 0.295 140 T C -2.261 172.436 174.700 -0.005 0.000 1.044 140 T CA -2.366 59.758 62.100 0.041 0.000 0.995 140 T CB 2.806 71.694 68.868 0.033 0.000 1.072 140 T HN -0.295 nan 8.240 nan 0.000 0.473 141 P HA -0.062 nan 4.420 nan 0.000 0.217 141 P C 0.937 178.200 177.300 -0.063 0.000 1.150 141 P CA 1.159 64.240 63.100 -0.033 0.000 0.832 141 P CB 0.179 31.872 31.700 -0.013 0.000 0.787 142 E N 0.252 120.424 120.200 -0.047 0.000 2.204 142 E HA -0.149 4.217 4.350 0.028 0.000 0.195 142 E C 1.840 178.390 176.600 -0.083 0.000 0.990 142 E CA 0.955 57.320 56.400 -0.059 0.000 0.821 142 E CB -0.570 29.109 29.700 -0.035 0.000 0.750 142 E HN 0.476 nan 8.360 nan 0.000 0.477 143 E N -0.099 120.055 120.200 -0.076 0.000 2.435 143 E HA 0.050 4.417 4.350 0.028 0.000 0.195 143 E C 1.775 178.299 176.600 -0.126 0.000 1.029 143 E CA 0.387 56.734 56.400 -0.087 0.000 0.865 143 E CB 0.144 29.805 29.700 -0.065 0.000 0.833 143 E HN 0.261 nan 8.360 nan 0.000 0.510 144 A N 2.190 124.913 122.820 -0.161 0.000 1.855 144 A HA -0.071 4.266 4.320 0.028 0.000 0.215 144 A C -0.342 177.059 177.584 -0.306 0.000 1.191 144 A CA 0.933 52.847 52.037 -0.205 0.000 0.613 144 A CB -1.313 17.567 19.000 -0.199 0.000 0.829 144 A HN 0.103 nan 8.150 nan 0.000 0.442 145 P HA -0.169 nan 4.420 nan 0.000 0.215 145 P C 1.781 178.946 177.300 -0.225 0.000 1.157 145 P CA 2.192 64.868 63.100 -0.705 0.000 0.874 145 P CB -0.138 31.147 31.700 -0.692 0.000 0.790 146 A N -0.381 122.355 122.820 -0.140 0.000 1.902 146 A HA -0.215 4.121 4.320 0.028 0.000 0.217 146 A C 2.108 179.687 177.584 -0.009 0.000 1.181 146 A CA 1.863 53.870 52.037 -0.050 0.000 0.623 146 A CB -1.070 17.896 19.000 -0.057 0.000 0.818 146 A HN 0.131 nan 8.150 nan 0.000 0.443 147 K N -0.472 119.905 120.400 -0.038 0.000 2.057 147 K HA 0.018 4.355 4.320 0.028 0.000 0.206 147 K C 1.780 178.395 176.600 0.025 0.000 1.050 147 K CA 1.361 57.651 56.287 0.006 0.000 0.935 147 K CB -0.316 32.158 32.500 -0.043 0.000 0.715 147 K HN 0.520 nan 8.250 nan 0.000 0.439 148 I N 1.474 122.040 120.570 -0.007 0.000 2.142 148 I HA -0.297 3.890 4.170 0.028 0.000 0.240 148 I C 1.670 177.820 176.117 0.056 0.000 1.078 148 I CA 1.276 62.595 61.300 0.031 0.000 1.343 148 I CB -0.297 37.756 38.000 0.089 0.000 1.046 148 I HN 0.144 nan 8.210 nan 0.000 0.405 149 D N -0.288 120.169 120.400 0.095 0.000 2.104 149 D HA -0.254 4.402 4.640 0.028 0.000 0.194 149 D C 1.992 178.317 176.300 0.041 0.000 0.994 149 D CA 1.589 55.630 54.000 0.068 0.000 0.830 149 D CB -0.524 40.330 40.800 0.090 0.000 0.959 149 D HN 0.418 nan 8.370 nan 0.000 0.452 150 H N 0.793 119.851 119.070 -0.020 0.000 2.290 150 H HA -0.115 4.455 4.556 0.024 0.000 0.298 150 H C 2.030 177.342 175.328 -0.027 0.000 1.087 150 H CA 2.599 58.632 56.048 -0.025 0.000 1.291 150 H CB -0.342 29.406 29.762 -0.023 0.000 1.369 150 H HN 0.072 nan 8.280 nan 0.000 0.492 151 V N -1.064 118.748 119.914 -0.170 0.000 2.427 151 V HA -0.126 4.011 4.120 0.028 0.000 0.248 151 V C 2.460 178.448 176.094 -0.176 0.000 1.051 151 V CA 1.889 64.059 62.300 -0.216 0.000 1.048 151 V CB -0.808 30.970 31.823 -0.076 0.000 0.666 151 V HN 0.444 nan 8.190 nan 0.000 0.456 152 I N 0.102 120.598 120.570 -0.124 0.000 2.202 152 I HA -0.182 4.005 4.170 0.028 0.000 0.242 152 I C 2.879 178.888 176.117 -0.181 0.000 1.091 152 I CA 1.973 63.194 61.300 -0.132 0.000 1.368 152 I CB -0.457 37.476 38.000 -0.112 0.000 1.058 152 I HN 0.253 nan 8.210 nan 0.000 0.410 153 K N 0.288 120.582 120.400 -0.178 0.000 2.044 153 K HA -0.189 4.148 4.320 0.028 0.000 0.210 153 K C 2.111 178.604 176.600 -0.178 0.000 1.049 153 K CA 2.134 58.313 56.287 -0.180 0.000 0.927 153 K CB -0.404 32.028 32.500 -0.114 0.000 0.713 153 K HN 0.329 nan 8.250 nan 0.000 0.443 154 T N 1.034 115.449 114.554 -0.232 0.000 2.684 154 T HA -0.187 4.180 4.350 0.028 0.000 0.267 154 T C 1.976 176.582 174.700 -0.157 0.000 1.036 154 T CA 1.486 63.455 62.100 -0.219 0.000 1.148 154 T CB -0.321 68.339 68.868 -0.346 0.000 0.863 154 T HN 0.365 nan 8.240 nan 0.000 0.436 155 A N 1.306 124.037 122.820 -0.149 0.000 1.883 155 A HA -0.044 4.292 4.320 0.028 0.000 0.217 155 A C 2.335 179.854 177.584 -0.108 0.000 1.186 155 A CA 1.405 53.374 52.037 -0.112 0.000 0.624 155 A CB -0.927 18.021 19.000 -0.088 0.000 0.822 155 A HN 0.486 nan 8.150 nan 0.000 0.444 156 L N -0.404 120.743 121.223 -0.126 0.000 2.017 156 L HA -0.219 4.138 4.340 0.028 0.000 0.208 156 L C 2.884 179.706 176.870 -0.080 0.000 1.073 156 L CA 1.902 56.677 54.840 -0.110 0.000 0.745 156 L CB -0.587 41.349 42.059 -0.204 0.000 0.894 156 L HN 0.591 nan 8.230 nan 0.000 0.432 157 R N 0.253 120.698 120.500 -0.091 0.000 2.119 157 R HA -0.083 4.273 4.340 0.028 0.000 0.222 157 R C 1.597 177.844 176.300 -0.087 0.000 1.088 157 R CA 1.157 57.217 56.100 -0.067 0.000 0.984 157 R CB -0.363 29.907 30.300 -0.050 0.000 0.884 157 R HN 0.382 nan 8.270 nan 0.000 0.447 158 E N 0.816 120.955 120.200 -0.101 0.000 2.442 158 E HA 0.042 4.409 4.350 0.028 0.000 0.195 158 E C -0.369 176.143 176.600 -0.148 0.000 1.030 158 E CA -0.170 56.158 56.400 -0.120 0.000 0.869 158 E CB 0.403 30.032 29.700 -0.119 0.000 0.857 158 E HN 0.107 nan 8.360 nan 0.000 0.505 159 K N 1.384 121.707 120.400 -0.128 0.000 3.393 159 K HA -0.136 4.201 4.320 0.028 0.000 0.272 159 K C -0.708 175.783 176.600 -0.182 0.000 1.004 159 K CA 0.803 57.014 56.287 -0.127 0.000 0.764 159 K CB -1.112 31.317 32.500 -0.118 0.000 1.373 159 K HN 0.037 nan 8.250 nan 0.000 0.458 160 K N -0.475 119.815 120.400 -0.184 0.000 2.508 160 K HA 0.490 4.827 4.320 0.028 0.000 0.260 160 K C -2.577 173.957 176.600 -0.110 0.000 0.949 160 K CA -1.952 54.185 56.287 -0.251 0.000 0.834 160 K CB 2.224 34.493 32.500 -0.385 0.000 1.365 160 K HN -0.125 nan 8.250 nan 0.000 0.437 161 P HA 0.218 nan 4.420 nan 0.000 0.274 161 P C -0.364 176.962 177.300 0.042 0.000 1.237 161 P CA -0.402 62.706 63.100 0.014 0.000 0.793 161 P CB 0.853 32.574 31.700 0.034 0.000 0.977 162 V N -1.194 118.747 119.914 0.044 0.000 3.130 162 V HA 0.626 4.763 4.120 0.028 0.000 0.310 162 V C -1.547 174.621 176.094 0.124 0.000 1.158 162 V CA -1.123 61.213 62.300 0.060 0.000 1.029 162 V CB 2.041 33.863 31.823 -0.000 0.000 1.057 162 V HN 0.568 nan 8.190 nan 0.000 0.436 163 Y N 1.595 121.893 120.300 -0.004 0.000 2.409 163 Y HA 0.857 5.437 4.550 0.049 0.000 0.343 163 Y C -1.262 174.646 175.900 0.014 0.000 0.973 163 Y CA -0.926 57.187 58.100 0.021 0.000 1.064 163 Y CB 1.894 40.367 38.460 0.020 0.000 1.207 163 Y HN 0.831 nan 8.280 nan 0.000 0.452 164 L N 5.756 126.627 121.223 -0.586 0.000 2.388 164 L HA 0.549 4.906 4.340 0.028 0.000 0.264 164 L C -1.273 175.097 176.870 -0.834 0.000 0.998 164 L CA -0.898 53.614 54.840 -0.546 0.000 0.817 164 L CB 2.522 44.428 42.059 -0.255 0.000 1.338 164 L HN 0.733 nan 8.230 nan 0.000 0.414 165 E N 2.531 122.420 120.200 -0.518 0.000 2.288 165 E HA 0.741 5.108 4.350 0.028 0.000 0.268 165 E C -1.347 175.154 176.600 -0.165 0.000 0.885 165 E CA -0.830 55.404 56.400 -0.276 0.000 0.767 165 E CB 2.888 32.558 29.700 -0.050 0.000 1.220 165 E HN 0.415 nan 8.360 nan 0.000 0.427 166 I N 1.728 122.247 120.570 -0.085 0.000 2.468 166 I HA 0.389 4.575 4.170 0.028 0.000 0.285 166 I C -0.118 176.003 176.117 0.007 0.000 1.039 166 I CA -1.097 60.171 61.300 -0.053 0.000 1.074 166 I CB 1.893 39.870 38.000 -0.039 0.000 1.228 166 I HN 0.786 nan 8.210 nan 0.000 0.436 167 A N 4.366 127.212 122.820 0.044 0.000 2.584 167 A HA -0.042 4.294 4.320 0.028 0.000 0.239 167 A C 1.466 179.094 177.584 0.074 0.000 1.043 167 A CA 0.188 52.282 52.037 0.094 0.000 0.756 167 A CB -0.044 19.058 19.000 0.170 0.000 0.963 167 A HN 1.118 nan 8.150 nan 0.000 0.511 168 C N 1.829 121.183 119.300 0.091 0.000 2.432 168 C HA -0.064 4.412 4.460 0.028 0.000 0.280 168 C C 1.725 176.764 174.990 0.081 0.000 1.353 168 C CA 0.748 59.833 59.018 0.111 0.000 1.766 168 C CB -1.346 26.508 27.740 0.190 0.000 1.924 168 C HN 0.907 nan 8.230 nan 0.000 0.509 169 N N 2.420 121.163 118.700 0.072 0.000 2.383 169 N HA 0.018 4.774 4.740 0.028 0.000 0.192 169 N C 1.070 176.609 175.510 0.048 0.000 1.141 169 N CA 0.839 53.922 53.050 0.055 0.000 0.851 169 N CB -0.706 37.811 38.487 0.051 0.000 0.976 169 N HN 0.867 nan 8.380 nan 0.000 0.465 170 I N -5.119 115.480 120.570 0.049 0.000 4.154 170 I HA 0.487 4.673 4.170 0.028 0.000 0.334 170 I C 1.579 177.714 176.117 0.030 0.000 1.371 170 I CA -0.402 60.920 61.300 0.037 0.000 1.110 170 I CB 0.266 38.288 38.000 0.036 0.000 1.085 170 I HN -0.058 nan 8.210 nan 0.000 0.398 171 A N 1.345 124.186 122.820 0.035 0.000 1.978 171 A HA -0.098 4.239 4.320 0.028 0.000 0.220 171 A C 2.206 179.811 177.584 0.034 0.000 1.170 171 A CA 2.134 54.190 52.037 0.033 0.000 0.636 171 A CB -0.564 18.460 19.000 0.039 0.000 0.810 171 A HN 0.496 nan 8.150 nan 0.000 0.448 172 S N -0.456 115.262 115.700 0.031 0.000 2.557 172 S HA 0.287 4.774 4.470 0.028 0.000 0.223 172 S C 0.466 175.082 174.600 0.028 0.000 0.969 172 S CA -0.290 57.927 58.200 0.029 0.000 0.927 172 S CB -0.113 63.100 63.200 0.023 0.000 0.806 172 S HN 0.403 nan 8.310 nan 0.000 0.489 173 M N 3.141 122.758 119.600 0.028 0.000 2.233 173 M HA 0.288 4.785 4.480 0.028 0.000 0.350 173 M C -2.609 173.710 176.300 0.031 0.000 1.176 173 M CA -2.443 52.872 55.300 0.025 0.000 1.150 173 M CB -0.394 32.218 32.600 0.020 0.000 1.530 173 M HN -0.143 nan 8.290 nan 0.000 0.459 174 P HA 0.245 nan 4.420 nan 0.000 0.271 174 P C -0.817 176.507 177.300 0.040 0.000 1.218 174 P CA -0.429 62.700 63.100 0.047 0.000 0.780 174 P CB 0.518 32.242 31.700 0.040 0.000 0.901 175 C N -0.438 118.902 119.300 0.066 0.000 3.332 175 C HA 0.879 5.356 4.460 0.028 0.000 0.329 175 C C 0.205 175.243 174.990 0.081 0.000 1.434 175 C CA -1.086 57.947 59.018 0.025 0.000 1.314 175 C CB 1.070 28.772 27.740 -0.064 0.000 1.664 175 C HN 0.684 nan 8.230 nan 0.000 0.457 176 A N 0.744 123.584 122.820 0.033 0.000 2.429 176 A HA 0.580 4.917 4.320 0.028 0.000 0.242 176 A C 0.633 178.324 177.584 0.177 0.000 1.088 176 A CA 0.535 52.621 52.037 0.083 0.000 0.784 176 A CB -0.463 18.561 19.000 0.040 0.000 1.038 176 A HN 2.416 nan 8.150 nan 0.000 0.501 177 A N 1.642 124.524 122.820 0.103 0.000 2.302 177 A HA 0.674 5.010 4.320 0.028 0.000 0.285 177 A C -2.229 175.243 177.584 -0.186 0.000 1.105 177 A CA -1.481 50.460 52.037 -0.160 0.000 0.816 177 A CB -0.204 18.759 19.000 -0.062 0.000 1.067 177 A HN 0.695 nan 8.150 nan 0.000 0.489 178 P HA 0.310 nan 4.420 nan 0.000 0.279 178 P C 0.406 177.538 177.300 -0.280 0.000 1.239 178 P CA 0.131 62.902 63.100 -0.549 0.000 0.789 178 P CB 1.113 32.224 31.700 -0.982 0.000 0.933 179 G N 3.455 112.168 108.800 -0.146 0.000 2.489 179 G HA2 0.362 4.339 3.960 0.028 0.000 0.271 179 G HA3 0.362 4.339 3.960 0.028 0.000 0.271 179 G C -2.311 172.541 174.900 -0.081 0.000 1.427 179 G CA -1.062 43.989 45.100 -0.082 0.000 1.057 179 G HN 0.360 nan 8.290 nan 0.000 0.532 180 P HA 0.222 nan 4.420 nan 0.000 0.267 180 P C 0.568 177.865 177.300 -0.004 0.000 1.200 180 P CA 0.401 63.490 63.100 -0.018 0.000 0.772 180 P CB 0.970 32.669 31.700 -0.000 0.000 0.855 181 A N 2.484 125.317 122.820 0.021 0.000 1.972 181 A HA -0.166 4.170 4.320 0.028 0.000 0.219 181 A C 2.134 179.826 177.584 0.179 0.000 1.169 181 A CA 1.940 54.028 52.037 0.085 0.000 0.635 181 A CB -1.623 17.447 19.000 0.116 0.000 0.810 181 A HN 0.623 nan 8.150 nan 0.000 0.446 182 S N 0.526 116.305 115.700 0.132 0.000 2.402 182 S HA -0.120 4.366 4.470 0.028 0.000 0.233 182 S C 2.018 176.711 174.600 0.155 0.000 1.030 182 S CA 1.390 59.684 58.200 0.157 0.000 1.003 182 S CB -0.792 62.449 63.200 0.068 0.000 0.813 182 S HN 0.968 nan 8.310 nan 0.000 0.477 183 A N 1.969 124.837 122.820 0.079 0.000 1.978 183 A HA 0.092 4.429 4.320 0.028 0.000 0.220 183 A C 2.254 179.838 177.584 0.001 0.000 1.170 183 A CA 1.430 53.489 52.037 0.037 0.000 0.636 183 A CB -0.811 18.195 19.000 0.010 0.000 0.810 183 A HN 0.588 nan 8.150 nan 0.000 0.448 184 L N -2.445 118.747 121.223 -0.051 0.000 2.217 184 L HA -0.041 4.316 4.340 0.028 0.000 0.211 184 L C 1.608 178.223 176.870 -0.426 0.000 1.107 184 L CA 0.754 55.430 54.840 -0.273 0.000 0.783 184 L CB -0.341 41.462 42.059 -0.427 0.000 0.919 184 L HN 0.389 nan 8.230 nan 0.000 0.442 185 F N -0.949 118.992 119.950 -0.015 0.000 2.727 185 F HA 0.113 4.658 4.527 0.030 0.000 0.302 185 F C 0.993 176.791 175.800 -0.004 0.000 1.097 185 F CA -0.679 57.314 58.000 -0.012 0.000 1.330 185 F CB -0.435 38.556 39.000 -0.015 0.000 1.084 185 F HN -0.016 nan 8.300 nan 0.000 0.578 186 N N 1.837 120.602 118.700 0.109 0.000 2.434 186 N HA 0.022 4.778 4.740 0.028 0.000 0.268 186 N C -0.876 174.667 175.510 0.056 0.000 1.256 186 N CA 0.554 53.648 53.050 0.073 0.000 0.914 186 N CB 0.103 38.617 38.487 0.044 0.000 1.088 186 N HN 0.069 nan 8.380 nan 0.000 0.478 187 D N 1.283 121.726 120.400 0.071 0.000 2.570 187 D HA 0.230 4.887 4.640 0.028 0.000 0.244 187 D C -0.953 175.400 176.300 0.088 0.000 1.178 187 D CA -0.557 53.491 54.000 0.079 0.000 0.881 187 D CB 1.142 42.004 40.800 0.102 0.000 1.453 187 D HN 0.395 nan 8.370 nan 0.000 0.447 188 E N 0.304 120.568 120.200 0.107 0.000 2.437 188 E HA 0.382 4.748 4.350 0.028 0.000 0.263 188 E C -0.375 176.232 176.600 0.011 0.000 1.030 188 E CA -0.033 56.408 56.400 0.069 0.000 0.934 188 E CB 0.704 30.465 29.700 0.102 0.000 0.943 188 E HN 0.414 nan 8.360 nan 0.000 0.444 189 A N 2.576 125.339 122.820 -0.095 0.000 2.257 189 A HA 0.284 4.621 4.320 0.028 0.000 0.289 189 A C 0.031 177.356 177.584 -0.431 0.000 1.095 189 A CA -0.561 51.338 52.037 -0.229 0.000 0.836 189 A CB 0.805 19.735 19.000 -0.117 0.000 1.111 189 A HN 0.544 nan 8.150 nan 0.000 0.497 190 S N 0.425 115.819 115.700 -0.511 0.000 2.552 190 S HA 0.108 4.595 4.470 0.028 0.000 0.289 190 S C 0.038 174.536 174.600 -0.170 0.000 1.304 190 S CA 0.093 58.067 58.200 -0.376 0.000 1.063 190 S CB 0.162 63.237 63.200 -0.208 0.000 0.848 190 S HN 0.726 nan 8.310 nan 0.000 0.499 191 D N 1.416 121.757 120.400 -0.098 0.000 2.401 191 D HA 0.062 4.719 4.640 0.028 0.000 0.254 191 D C 1.038 177.318 176.300 -0.033 0.000 1.192 191 D CA 0.016 53.991 54.000 -0.042 0.000 0.885 191 D CB 0.706 41.505 40.800 -0.001 0.000 1.147 191 D HN 0.517 nan 8.370 nan 0.000 0.478 192 E N 3.593 123.774 120.200 -0.030 0.000 2.031 192 E HA -0.190 4.177 4.350 0.028 0.000 0.193 192 E C 1.810 178.399 176.600 -0.018 0.000 0.994 192 E CA 1.819 58.203 56.400 -0.027 0.000 0.800 192 E CB -0.324 29.362 29.700 -0.023 0.000 0.752 192 E HN 0.578 nan 8.360 nan 0.000 0.447 193 A N -0.192 122.627 122.820 -0.001 0.000 1.902 193 A HA -0.175 4.161 4.320 0.028 0.000 0.217 193 A C 2.441 180.034 177.584 0.014 0.000 1.181 193 A CA 2.009 54.053 52.037 0.012 0.000 0.623 193 A CB -0.773 18.245 19.000 0.030 0.000 0.818 193 A HN 0.294 nan 8.150 nan 0.000 0.443 194 S N -0.486 115.235 115.700 0.035 0.000 2.368 194 S HA -0.136 4.351 4.470 0.028 0.000 0.225 194 S C 1.881 176.406 174.600 -0.126 0.000 1.030 194 S CA 1.378 59.608 58.200 0.050 0.000 0.999 194 S CB -0.481 62.800 63.200 0.135 0.000 0.844 194 S HN 0.546 nan 8.310 nan 0.000 0.459 195 L N 2.892 124.071 121.223 -0.074 0.000 1.989 195 L HA -0.121 4.236 4.340 0.028 0.000 0.211 195 L C 1.651 178.461 176.870 -0.100 0.000 1.071 195 L CA 1.872 56.669 54.840 -0.072 0.000 0.749 195 L CB -1.010 41.029 42.059 -0.034 0.000 0.890 195 L HN 0.125 nan 8.230 nan 0.000 0.431 196 N N 0.134 118.784 118.700 -0.084 0.000 2.188 196 N HA -0.084 4.673 4.740 0.028 0.000 0.184 196 N C 1.820 177.259 175.510 -0.118 0.000 1.018 196 N CA 1.562 54.565 53.050 -0.077 0.000 0.858 196 N CB -0.505 37.956 38.487 -0.043 0.000 0.989 196 N HN 0.565 nan 8.380 nan 0.000 0.426 197 A N 0.903 123.626 122.820 -0.161 0.000 1.898 197 A HA 0.071 4.407 4.320 0.028 0.000 0.216 197 A C 2.348 179.625 177.584 -0.511 0.000 1.181 197 A CA 1.784 53.699 52.037 -0.204 0.000 0.620 197 A CB -0.811 18.167 19.000 -0.037 0.000 0.819 197 A HN 0.295 nan 8.150 nan 0.000 0.442 198 A N -0.455 121.820 122.820 -0.909 0.000 1.908 198 A HA -0.028 4.309 4.320 0.028 0.000 0.218 198 A C 2.246 179.717 177.584 -0.189 0.000 1.181 198 A CA 1.873 53.367 52.037 -0.905 0.000 0.627 198 A CB -0.993 17.575 19.000 -0.719 0.000 0.818 198 A HN 0.377 nan 8.150 nan 0.000 0.445 199 V N 0.666 120.528 119.914 -0.086 0.000 2.261 199 V HA -0.267 3.869 4.120 0.028 0.000 0.246 199 V C 2.244 178.311 176.094 -0.046 0.000 1.047 199 V CA 2.396 64.656 62.300 -0.066 0.000 1.015 199 V CB -0.873 30.881 31.823 -0.115 0.000 0.642 199 V HN 0.507 nan 8.190 nan 0.000 0.446 200 D N -0.354 120.015 120.400 -0.052 0.000 2.149 200 D HA -0.150 4.506 4.640 0.028 0.000 0.198 200 D C 2.266 178.587 176.300 0.034 0.000 0.990 200 D CA 1.080 55.076 54.000 -0.006 0.000 0.839 200 D CB -0.210 40.588 40.800 -0.003 0.000 0.948 200 D HN 0.442 nan 8.370 nan 0.000 0.460 201 E N 0.018 120.238 120.200 0.034 0.000 2.152 201 E HA -0.068 4.298 4.350 0.028 0.000 0.192 201 E C 2.085 178.775 176.600 0.150 0.000 0.983 201 E CA 0.676 57.145 56.400 0.116 0.000 0.818 201 E CB -0.315 29.498 29.700 0.188 0.000 0.758 201 E HN 0.290 nan 8.360 nan 0.000 0.467 202 T N 2.081 116.707 114.554 0.119 0.000 2.708 202 T HA -0.087 4.280 4.350 0.028 0.000 0.266 202 T C 2.162 176.969 174.700 0.179 0.000 1.037 202 T CA 0.786 62.986 62.100 0.166 0.000 1.146 202 T CB -0.228 68.723 68.868 0.139 0.000 0.865 202 T HN 0.096 nan 8.240 nan 0.000 0.435 203 L N 0.407 121.695 121.223 0.107 0.000 2.012 203 L HA -0.146 4.211 4.340 0.028 0.000 0.210 203 L C 2.670 179.603 176.870 0.105 0.000 1.073 203 L CA 1.504 56.400 54.840 0.093 0.000 0.748 203 L CB -0.517 41.574 42.059 0.053 0.000 0.891 203 L HN 0.216 nan 8.230 nan 0.000 0.431 204 K N -0.523 119.946 120.400 0.116 0.000 2.032 204 K HA -0.225 4.111 4.320 0.028 0.000 0.209 204 K C 2.037 178.725 176.600 0.146 0.000 1.048 204 K CA 1.719 58.075 56.287 0.115 0.000 0.927 204 K CB -0.314 32.259 32.500 0.121 0.000 0.712 204 K HN 0.065 nan 8.250 nan 0.000 0.441 205 F N 1.715 121.697 119.950 0.054 0.000 2.134 205 F HA -0.104 4.440 4.527 0.029 0.000 0.299 205 F C 1.732 177.562 175.800 0.049 0.000 1.097 205 F CA 1.256 59.288 58.000 0.054 0.000 1.264 205 F CB -0.012 39.029 39.000 0.067 0.000 1.001 205 F HN -0.016 nan 8.300 nan 0.000 0.479 206 I N -2.056 118.577 120.570 0.105 0.000 3.793 206 I HA 0.316 4.502 4.170 0.028 0.000 0.315 206 I C 1.919 178.028 176.117 -0.013 0.000 1.275 206 I CA 0.687 61.995 61.300 0.013 0.000 1.214 206 I CB -0.847 37.228 38.000 0.126 0.000 1.018 206 I HN 0.047 nan 8.210 nan 0.000 0.439 207 A N 2.364 125.181 122.820 -0.006 0.000 1.892 207 A HA -0.166 4.171 4.320 0.028 0.000 0.218 207 A C 1.542 179.110 177.584 -0.027 0.000 1.188 207 A CA 1.845 53.880 52.037 -0.003 0.000 0.631 207 A CB -0.566 18.438 19.000 0.007 0.000 0.822 207 A HN 0.571 nan 8.150 nan 0.000 0.447 208 N N -0.106 118.557 118.700 -0.061 0.000 2.458 208 N HA 0.202 4.958 4.740 0.028 0.000 0.274 208 N C -0.788 174.670 175.510 -0.088 0.000 1.242 208 N CA 0.054 53.067 53.050 -0.061 0.000 0.904 208 N CB 0.461 38.916 38.487 -0.054 0.000 1.206 208 N HN 0.395 nan 8.380 nan 0.000 0.510 209 R N 0.119 120.561 120.500 -0.096 0.000 2.337 209 R HA 0.150 4.506 4.340 0.028 0.000 0.319 209 R C 0.298 176.568 176.300 -0.049 0.000 0.954 209 R CA -0.459 55.580 56.100 -0.101 0.000 0.840 209 R CB 1.595 31.795 30.300 -0.166 0.000 1.164 209 R HN -0.023 nan 8.270 nan 0.000 0.472 210 D N 2.557 122.933 120.400 -0.039 0.000 2.103 210 D HA -0.091 4.565 4.640 0.028 0.000 0.199 210 D C -0.334 175.962 176.300 -0.008 0.000 0.978 210 D CA 1.374 55.364 54.000 -0.016 0.000 0.829 210 D CB 0.508 41.301 40.800 -0.012 0.000 0.981 210 D HN 0.213 nan 8.370 nan 0.000 0.464 211 K N 0.308 120.692 120.400 -0.026 0.000 2.292 211 K HA 0.389 4.726 4.320 0.028 0.000 0.270 211 K C -1.217 175.380 176.600 -0.005 0.000 1.062 211 K CA -0.516 55.757 56.287 -0.023 0.000 0.916 211 K CB 2.416 34.865 32.500 -0.084 0.000 1.166 211 K HN -0.119 nan 8.250 nan 0.000 0.458 212 V N 2.714 122.642 119.914 0.023 0.000 2.357 212 V HA 0.468 4.605 4.120 0.028 0.000 0.284 212 V C -0.157 175.967 176.094 0.049 0.000 1.018 212 V CA -0.864 61.470 62.300 0.057 0.000 0.841 212 V CB 1.222 33.096 31.823 0.086 0.000 0.991 212 V HN 0.822 nan 8.190 nan 0.000 0.437 213 A N 4.839 127.692 122.820 0.055 0.000 2.325 213 A HA 0.886 5.223 4.320 0.028 0.000 0.333 213 A C -0.661 176.956 177.584 0.056 0.000 1.155 213 A CA -0.585 51.471 52.037 0.032 0.000 0.814 213 A CB 1.631 20.642 19.000 0.019 0.000 1.206 213 A HN 0.628 nan 8.150 nan 0.000 0.482 214 V N 2.491 122.415 119.914 0.017 0.000 2.398 214 V HA 0.421 4.558 4.120 0.028 0.000 0.286 214 V C -0.656 175.424 176.094 -0.024 0.000 1.026 214 V CA -0.392 61.934 62.300 0.043 0.000 0.868 214 V CB 1.146 32.997 31.823 0.046 0.000 0.982 214 V HN 0.754 nan 8.190 nan 0.000 0.443 215 L N 6.763 127.999 121.223 0.022 0.000 2.294 215 L HA 0.595 4.952 4.340 0.028 0.000 0.283 215 L C -0.349 176.516 176.870 -0.009 0.000 1.015 215 L CA 0.050 54.891 54.840 0.000 0.000 0.831 215 L CB 1.582 43.679 42.059 0.063 0.000 1.217 215 L HN 0.450 nan 8.230 nan 0.000 0.420 216 V N 5.301 125.186 119.914 -0.049 0.000 2.461 216 V HA 0.646 4.782 4.120 0.028 0.000 0.275 216 V C 0.949 177.025 176.094 -0.030 0.000 1.047 216 V CA 0.041 62.333 62.300 -0.014 0.000 0.955 216 V CB 0.730 32.552 31.823 -0.002 0.000 0.988 216 V HN 0.900 nan 8.190 nan 0.000 0.471 217 G N 2.491 111.282 108.800 -0.015 0.000 2.509 217 G HA2 0.455 4.431 3.960 0.028 0.000 0.328 217 G HA3 0.455 4.431 3.960 0.028 0.000 0.328 217 G C 0.711 175.624 174.900 0.021 0.000 1.194 217 G CA 0.117 45.167 45.100 -0.082 0.000 0.967 217 G HN 0.796 nan 8.290 nan 0.000 0.488 218 S N -1.149 114.524 115.700 -0.047 0.000 2.603 218 S HA 0.073 4.560 4.470 0.028 0.000 0.220 218 S C 1.120 175.835 174.600 0.192 0.000 0.967 218 S CA 0.170 58.428 58.200 0.098 0.000 0.920 218 S CB 0.054 63.193 63.200 -0.101 0.000 0.773 218 S HN 0.515 nan 8.310 nan 0.000 0.529 219 K N 0.367 120.801 120.400 0.056 0.000 2.437 219 K HA 0.326 4.663 4.320 0.028 0.000 0.205 219 K C 1.014 177.591 176.600 -0.038 0.000 1.026 219 K CA -0.205 56.081 56.287 -0.001 0.000 1.153 219 K CB 0.082 32.551 32.500 -0.052 0.000 0.863 219 K HN 0.191 nan 8.250 nan 0.000 0.502 220 L N 1.487 122.714 121.223 0.006 0.000 2.046 220 L HA -0.126 4.231 4.340 0.028 0.000 0.208 220 L C 2.354 179.093 176.870 -0.219 0.000 1.077 220 L CA 1.750 56.555 54.840 -0.057 0.000 0.747 220 L CB -0.207 41.887 42.059 0.059 0.000 0.896 220 L HN 0.112 nan 8.230 nan 0.000 0.432 221 R N -0.779 119.418 120.500 -0.506 0.000 2.092 221 R HA -0.103 4.254 4.340 0.028 0.000 0.231 221 R C 2.155 178.293 176.300 -0.270 0.000 1.119 221 R CA 1.189 56.976 56.100 -0.522 0.000 0.970 221 R CB -0.329 29.448 30.300 -0.871 0.000 0.864 221 R HN 0.446 nan 8.270 nan 0.000 0.440 222 A N 0.704 123.401 122.820 -0.205 0.000 1.933 222 A HA -0.072 4.264 4.320 0.028 0.000 0.218 222 A C 2.231 179.742 177.584 -0.121 0.000 1.175 222 A CA 1.590 53.547 52.037 -0.134 0.000 0.628 222 A CB -0.617 18.317 19.000 -0.110 0.000 0.814 222 A HN 0.516 nan 8.150 nan 0.000 0.444 223 A N -1.533 121.216 122.820 -0.118 0.000 2.206 223 A HA 0.384 4.721 4.320 0.028 0.000 0.211 223 A C 1.811 179.347 177.584 -0.079 0.000 1.158 223 A CA 1.208 53.185 52.037 -0.099 0.000 0.761 223 A CB -1.085 17.869 19.000 -0.077 0.000 0.801 223 A HN 1.916 nan 8.150 nan 0.000 0.473 224 G N -1.892 106.850 108.800 -0.096 0.000 2.249 224 G HA2 -0.004 3.972 3.960 0.028 0.000 0.273 224 G HA3 -0.004 3.972 3.960 0.028 0.000 0.273 224 G C 0.610 175.479 174.900 -0.053 0.000 1.036 224 G CA 0.444 45.497 45.100 -0.078 0.000 0.824 224 G HN 1.570 nan 8.290 nan 0.000 0.504 225 A N -1.088 121.701 122.820 -0.053 0.000 2.564 225 A HA 0.608 4.944 4.320 0.028 0.000 0.279 225 A C 1.452 179.041 177.584 0.008 0.000 1.232 225 A CA 1.025 53.057 52.037 -0.008 0.000 0.950 225 A CB 0.161 19.169 19.000 0.013 0.000 1.138 225 A HN 0.503 nan 8.150 nan 0.000 0.526 226 E N 0.332 120.514 120.200 -0.030 0.000 2.047 226 E HA -0.190 4.177 4.350 0.028 0.000 0.191 226 E C 1.543 178.150 176.600 0.010 0.000 0.987 226 E CA 1.426 57.824 56.400 -0.003 0.000 0.799 226 E CB -0.023 29.641 29.700 -0.061 0.000 0.752 226 E HN 0.715 nan 8.360 nan 0.000 0.449 227 E N 0.307 120.498 120.200 -0.015 0.000 2.072 227 E HA -0.156 4.210 4.350 0.028 0.000 0.191 227 E C 2.062 178.674 176.600 0.020 0.000 0.985 227 E CA 0.764 57.154 56.400 -0.017 0.000 0.801 227 E CB -0.057 29.627 29.700 -0.028 0.000 0.750 227 E HN 0.215 nan 8.360 nan 0.000 0.452 228 A N 1.381 124.223 122.820 0.037 0.000 1.933 228 A HA -0.122 4.215 4.320 0.028 0.000 0.218 228 A C 2.372 180.033 177.584 0.128 0.000 1.175 228 A CA 1.571 53.647 52.037 0.065 0.000 0.628 228 A CB -0.584 18.448 19.000 0.052 0.000 0.814 228 A HN 0.304 nan 8.150 nan 0.000 0.444 229 A N -0.386 122.527 122.820 0.156 0.000 1.892 229 A HA -0.089 4.247 4.320 0.028 0.000 0.218 229 A C 2.218 179.990 177.584 0.312 0.000 1.188 229 A CA 2.035 54.233 52.037 0.268 0.000 0.631 229 A CB -1.025 18.151 19.000 0.295 0.000 0.822 229 A HN 0.458 nan 8.150 nan 0.000 0.447 230 V N 0.083 120.113 119.914 0.194 0.000 2.427 230 V HA -0.272 3.865 4.120 0.028 0.000 0.248 230 V C 2.403 178.550 176.094 0.089 0.000 1.051 230 V CA 2.274 64.639 62.300 0.110 0.000 1.048 230 V CB -0.736 31.035 31.823 -0.087 0.000 0.666 230 V HN 0.549 nan 8.190 nan 0.000 0.456 231 K N -0.400 120.051 120.400 0.086 0.000 2.032 231 K HA -0.222 4.115 4.320 0.028 0.000 0.209 231 K C 2.130 178.795 176.600 0.108 0.000 1.048 231 K CA 2.076 58.408 56.287 0.074 0.000 0.927 231 K CB -0.426 32.115 32.500 0.068 0.000 0.712 231 K HN 0.455 nan 8.250 nan 0.000 0.441 232 F N 2.333 122.299 119.950 0.027 0.000 2.102 232 F HA -0.226 4.317 4.527 0.028 0.000 0.298 232 F C 2.448 178.275 175.800 0.045 0.000 1.105 232 F CA 2.108 60.117 58.000 0.014 0.000 1.239 232 F CB -0.891 38.106 39.000 -0.005 0.000 0.991 232 F HN 0.078 nan 8.300 nan 0.000 0.474 233 T N -2.498 111.945 114.554 -0.185 0.000 2.867 233 T HA -0.142 4.225 4.350 0.028 0.000 0.268 233 T C 1.620 176.220 174.700 -0.166 0.000 1.057 233 T CA 1.370 63.303 62.100 -0.279 0.000 1.136 233 T CB -0.665 68.243 68.868 0.068 0.000 0.874 233 T HN 0.199 nan 8.240 nan 0.000 0.466 234 D N 1.919 122.286 120.400 -0.055 0.000 2.178 234 D HA 0.096 4.753 4.640 0.028 0.000 0.202 234 D C 2.406 178.661 176.300 -0.076 0.000 0.974 234 D CA 1.317 55.295 54.000 -0.038 0.000 0.841 234 D CB -0.541 40.253 40.800 -0.010 0.000 0.953 234 D HN 0.580 nan 8.370 nan 0.000 0.478 235 A N 0.441 123.196 122.820 -0.110 0.000 1.897 235 A HA -0.081 4.256 4.320 0.028 0.000 0.215 235 A C 2.140 179.637 177.584 -0.144 0.000 1.181 235 A CA 0.793 52.774 52.037 -0.094 0.000 0.620 235 A CB -0.633 18.341 19.000 -0.043 0.000 0.821 235 A HN 0.238 nan 8.150 nan 0.000 0.443 236 L N -0.571 120.466 121.223 -0.310 0.000 2.056 236 L HA 0.146 4.503 4.340 0.028 0.000 0.207 236 L C 1.751 178.526 176.870 -0.158 0.000 1.078 236 L CA 2.173 56.840 54.840 -0.289 0.000 0.749 236 L CB -0.638 41.068 42.059 -0.589 0.000 0.901 236 L HN 0.768 nan 8.230 nan 0.000 0.433 237 G N -1.392 107.320 108.800 -0.147 0.000 2.153 237 G HA2 -0.237 3.740 3.960 0.028 0.000 0.252 237 G HA3 -0.237 3.740 3.960 0.028 0.000 0.252 237 G C 0.632 175.503 174.900 -0.048 0.000 0.994 237 G CA 0.282 45.341 45.100 -0.067 0.000 0.698 237 G HN 0.874 nan 8.290 nan 0.000 0.521 238 G N -0.609 108.143 108.800 -0.079 0.000 2.528 238 G HA2 0.764 4.741 3.960 0.028 0.000 0.289 238 G HA3 0.764 4.741 3.960 0.028 0.000 0.289 238 G C 0.560 175.431 174.900 -0.048 0.000 1.192 238 G CA 0.279 45.355 45.100 -0.042 0.000 0.921 238 G HN 1.548 nan 8.290 nan 0.000 0.512 239 A N -0.635 122.164 122.820 -0.036 0.000 2.511 239 A HA 0.464 4.800 4.320 0.028 0.000 0.242 239 A C 0.006 177.504 177.584 -0.145 0.000 1.069 239 A CA 0.046 52.023 52.037 -0.100 0.000 0.763 239 A CB 0.245 19.187 19.000 -0.097 0.000 1.001 239 A HN 0.928 nan 8.150 nan 0.000 0.498 240 V N 1.880 121.666 119.914 -0.214 0.000 2.444 240 V HA 0.679 4.816 4.120 0.028 0.000 0.294 240 V C 0.399 176.292 176.094 -0.335 0.000 1.022 240 V CA -0.047 62.072 62.300 -0.301 0.000 0.850 240 V CB 1.086 32.592 31.823 -0.527 0.000 0.992 240 V HN 1.259 nan 8.190 nan 0.000 0.426 241 A N 3.190 125.842 122.820 -0.280 0.000 2.380 241 A HA 0.940 5.277 4.320 0.028 0.000 0.315 241 A C 0.039 177.544 177.584 -0.131 0.000 1.101 241 A CA -0.575 51.300 52.037 -0.270 0.000 0.771 241 A CB 1.764 20.626 19.000 -0.229 0.000 1.287 241 A HN 0.887 nan 8.150 nan 0.000 0.436 242 T N 0.108 114.632 114.554 -0.051 0.000 2.824 242 T HA 0.618 4.985 4.350 0.028 0.000 0.280 242 T C 0.286 174.901 174.700 -0.142 0.000 0.995 242 T CA -0.521 61.550 62.100 -0.047 0.000 1.009 242 T CB 0.531 69.417 68.868 0.029 0.000 0.955 242 T HN 0.550 nan 8.240 nan 0.000 0.452 243 M N 2.140 121.633 119.600 -0.178 0.000 2.240 243 M HA 0.295 4.791 4.480 0.028 0.000 0.317 243 M C 1.943 177.966 176.300 -0.462 0.000 1.087 243 M CA -0.376 54.752 55.300 -0.287 0.000 1.176 243 M CB 0.299 32.731 32.600 -0.280 0.000 1.439 243 M HN 0.954 nan 8.290 nan 0.000 0.452 244 A N 1.815 124.162 122.820 -0.788 0.000 1.892 244 A HA -0.173 4.163 4.320 0.028 0.000 0.218 244 A C 2.085 179.126 177.584 -0.904 0.000 1.188 244 A CA 2.392 53.782 52.037 -1.079 0.000 0.631 244 A CB -1.142 16.439 19.000 -2.364 0.000 0.822 244 A HN 0.957 nan 8.150 nan 0.000 0.447 245 A N -1.130 121.167 122.820 -0.871 0.000 2.209 245 A HA 0.423 4.760 4.320 0.028 0.000 0.212 245 A C 1.900 179.147 177.584 -0.562 0.000 1.158 245 A CA 1.302 52.917 52.037 -0.704 0.000 0.742 245 A CB -0.543 18.104 19.000 -0.590 0.000 0.790 245 A HN 1.103 nan 8.150 nan 0.000 0.472 246 A N -0.592 121.891 122.820 -0.561 0.000 2.379 246 A HA 0.289 4.626 4.320 0.028 0.000 0.236 246 A C 0.854 178.038 177.584 -0.667 0.000 1.272 246 A CA -0.191 51.412 52.037 -0.722 0.000 0.886 246 A CB -0.374 18.463 19.000 -0.273 0.000 0.962 246 A HN 0.377 nan 8.150 nan 0.000 0.504 247 K N 1.197 121.329 120.400 -0.447 0.000 2.472 247 K HA 0.164 4.501 4.320 0.028 0.000 0.280 247 K C 0.970 177.388 176.600 -0.304 0.000 1.028 247 K CA 1.020 57.153 56.287 -0.257 0.000 1.045 247 K CB 0.026 32.476 32.500 -0.084 0.000 0.902 247 K HN 0.902 nan 8.250 nan 0.000 0.478 248 S N 2.703 118.318 115.700 -0.142 0.000 2.659 248 S HA -0.129 4.358 4.470 0.028 0.000 0.264 248 S C 0.396 175.102 174.600 0.177 0.000 1.310 248 S CA 0.679 58.862 58.200 -0.028 0.000 1.262 248 S CB -1.900 61.285 63.200 -0.025 0.000 1.548 248 S HN 0.567 nan 8.310 nan 0.000 0.657 249 F N 1.043 120.982 119.950 -0.018 0.000 2.765 249 F HA 0.640 5.183 4.527 0.027 0.000 0.302 249 F C 0.611 176.454 175.800 0.071 0.000 1.111 249 F CA -1.046 56.959 58.000 0.009 0.000 1.359 249 F CB -0.277 38.731 39.000 0.013 0.000 1.097 249 F HN 0.484 nan 8.300 nan 0.000 0.577 250 F N 1.840 121.804 119.950 0.023 0.000 2.591 250 F HA 0.555 5.099 4.527 0.027 0.000 0.309 250 F C -2.671 172.991 175.800 -0.230 0.000 1.098 250 F CA -2.780 55.169 58.000 -0.085 0.000 0.937 250 F CB 1.881 40.831 39.000 -0.083 0.000 1.250 250 F HN -0.321 nan 8.300 nan 0.000 0.447 251 P HA 0.176 nan 4.420 nan 0.000 0.276 251 P C -0.536 176.487 177.300 -0.461 0.000 1.253 251 P CA 0.118 62.903 63.100 -0.525 0.000 0.766 251 P CB 0.997 32.386 31.700 -0.519 0.000 0.845 252 E N 1.875 121.847 120.200 -0.380 0.000 2.427 252 E HA -0.091 4.276 4.350 0.028 0.000 0.196 252 E C 0.844 177.429 176.600 -0.025 0.000 1.028 252 E CA 0.651 56.830 56.400 -0.369 0.000 0.864 252 E CB 0.203 29.773 29.700 -0.216 0.000 0.813 252 E HN 0.628 nan 8.360 nan 0.000 0.514 253 E N 0.962 121.134 120.200 -0.047 0.000 2.442 253 E HA -0.006 4.361 4.350 0.028 0.000 0.195 253 E C 0.621 177.240 176.600 0.032 0.000 1.030 253 E CA -0.267 56.142 56.400 0.016 0.000 0.869 253 E CB 0.118 29.811 29.700 -0.012 0.000 0.857 253 E HN 0.115 nan 8.360 nan 0.000 0.505 254 N N 1.086 119.790 118.700 0.006 0.000 2.412 254 N HA -0.078 4.679 4.740 0.028 0.000 0.254 254 N C 0.784 176.383 175.510 0.148 0.000 1.232 254 N CA 0.305 53.384 53.050 0.048 0.000 0.880 254 N CB 1.146 39.637 38.487 0.007 0.000 1.076 254 N HN 0.033 nan 8.380 nan 0.000 0.458 255 A N 4.556 127.440 122.820 0.107 0.000 2.024 255 A HA -0.105 4.231 4.320 0.028 0.000 0.220 255 A C 2.021 179.680 177.584 0.125 0.000 1.164 255 A CA 1.099 53.200 52.037 0.107 0.000 0.643 255 A CB -0.214 18.829 19.000 0.072 0.000 0.806 255 A HN 0.761 nan 8.150 nan 0.000 0.451 256 L N -2.059 119.255 121.223 0.151 0.000 2.592 256 L HA 0.152 4.509 4.340 0.028 0.000 0.227 256 L C 0.679 177.614 176.870 0.108 0.000 1.127 256 L CA -0.452 54.454 54.840 0.109 0.000 0.884 256 L CB -0.327 41.783 42.059 0.086 0.000 1.065 256 L HN 0.396 nan 8.230 nan 0.000 0.457 257 Y N 2.167 122.515 120.300 0.079 0.000 2.442 257 Y HA 0.104 4.670 4.550 0.027 0.000 0.330 257 Y C 1.121 176.946 175.900 -0.124 0.000 1.129 257 Y CA -0.612 57.499 58.100 0.019 0.000 1.365 257 Y CB 0.661 39.231 38.460 0.183 0.000 1.233 257 Y HN 0.112 nan 8.280 nan 0.000 0.529 258 I N 2.403 122.486 120.570 -0.813 0.000 4.154 258 I HA 0.648 4.835 4.170 0.028 0.000 0.334 258 I C 0.764 176.374 176.117 -0.846 0.000 1.371 258 I CA 0.387 61.134 61.300 -0.922 0.000 1.110 258 I CB 0.077 37.240 38.000 -1.394 0.000 1.085 258 I HN 0.780 nan 8.210 nan 0.000 0.398 259 G N 1.238 109.142 108.800 -1.493 0.000 2.396 259 G HA2 -0.126 3.850 3.960 0.028 0.000 0.254 259 G HA3 -0.126 3.850 3.960 0.028 0.000 0.254 259 G C -0.519 173.846 174.900 -0.891 0.000 1.248 259 G CA -0.367 44.037 45.100 -1.160 0.000 1.033 259 G HN 0.137 nan 8.290 nan 0.000 0.502 260 T N 0.757 114.699 114.554 -1.019 0.000 2.832 260 T HA 0.517 4.883 4.350 0.028 0.000 0.296 260 T C 0.527 175.136 174.700 -0.152 0.000 0.968 260 T CA 0.923 62.742 62.100 -0.469 0.000 1.107 260 T CB 1.303 69.969 68.868 -0.336 0.000 0.916 260 T HN 1.135 nan 8.240 nan 0.000 0.517 261 S N 3.304 118.958 115.700 -0.076 0.000 2.420 261 S HA 0.449 4.935 4.470 0.028 0.000 0.313 261 S C -1.159 173.540 174.600 0.166 0.000 1.079 261 S CA -0.662 57.566 58.200 0.048 0.000 1.104 261 S CB 0.063 63.271 63.200 0.014 0.000 0.969 261 S HN 0.765 nan 8.310 nan 0.000 0.471 262 W N 5.483 126.805 121.300 0.037 0.000 1.067 262 W HA 0.394 5.070 4.660 0.027 0.000 0.313 262 W C 0.531 177.118 176.519 0.113 0.000 0.868 262 W CA -0.337 57.044 57.345 0.060 0.000 1.561 262 W CB -0.060 29.418 29.460 0.030 0.000 1.608 262 W HN 1.103 nan 8.180 nan 0.000 0.485 263 G N 2.371 111.362 108.800 0.318 0.000 2.611 263 G HA2 -0.424 3.552 3.960 0.028 0.000 0.301 263 G HA3 -0.424 3.552 3.960 0.028 0.000 0.301 263 G C 1.079 176.065 174.900 0.144 0.000 1.233 263 G CA 1.089 46.311 45.100 0.202 0.000 0.993 263 G HN 0.572 nan 8.290 nan 0.000 0.553 264 E N 0.381 120.634 120.200 0.089 0.000 2.511 264 E HA 0.137 4.503 4.350 0.028 0.000 0.196 264 E C 1.756 178.382 176.600 0.043 0.000 1.066 264 E CA 1.337 57.773 56.400 0.060 0.000 0.871 264 E CB -0.084 29.635 29.700 0.032 0.000 0.863 264 E HN 1.277 nan 8.360 nan 0.000 0.520 265 V N -1.160 118.771 119.914 0.028 0.000 3.039 265 V HA 0.307 4.444 4.120 0.028 0.000 0.369 265 V C 0.170 176.378 176.094 0.189 0.000 1.344 265 V CA -0.818 61.500 62.300 0.030 0.000 1.270 265 V CB 0.052 31.791 31.823 -0.139 0.000 1.284 265 V HN 0.009 nan 8.190 nan 0.000 0.518 266 S N 0.437 116.269 115.700 0.220 0.000 2.608 266 S HA 0.548 5.035 4.470 0.028 0.000 0.261 266 S C -0.165 174.643 174.600 0.347 0.000 1.314 266 S CA -0.144 58.227 58.200 0.284 0.000 0.992 266 S CB 0.406 63.735 63.200 0.216 0.000 0.935 266 S HN 0.487 nan 8.310 nan 0.000 0.564 267 Y N 1.523 121.890 120.300 0.111 0.000 2.426 267 Y HA 0.220 4.787 4.550 0.028 0.000 0.344 267 Y C -1.949 174.021 175.900 0.116 0.000 1.256 267 Y CA -2.149 56.010 58.100 0.098 0.000 1.451 267 Y CB -0.857 37.645 38.460 0.069 0.000 1.342 267 Y HN 0.383 nan 8.280 nan 0.000 0.600 268 P HA 0.109 nan 4.420 nan 0.000 0.264 268 P C 0.661 178.097 177.300 0.226 0.000 1.193 268 P CA 1.778 64.971 63.100 0.154 0.000 0.763 268 P CB 0.360 32.102 31.700 0.069 0.000 0.810 269 G N 1.626 110.530 108.800 0.174 0.000 2.253 269 G HA2 -0.317 3.660 3.960 0.028 0.000 0.251 269 G HA3 -0.317 3.660 3.960 0.028 0.000 0.251 269 G C 1.005 176.132 174.900 0.379 0.000 0.998 269 G CA 0.311 45.534 45.100 0.205 0.000 0.621 269 G HN 0.398 nan 8.290 nan 0.000 0.524 270 V N 0.770 120.886 119.914 0.337 0.000 2.323 270 V HA -0.039 4.097 4.120 0.028 0.000 0.244 270 V C 2.423 178.624 176.094 0.179 0.000 1.041 270 V CA 2.728 65.159 62.300 0.218 0.000 1.025 270 V CB -0.322 31.562 31.823 0.103 0.000 0.656 270 V HN 0.587 nan 8.190 nan 0.000 0.451 271 E N 0.491 120.794 120.200 0.171 0.000 2.070 271 E HA -0.342 4.025 4.350 0.028 0.000 0.197 271 E C 2.209 178.900 176.600 0.152 0.000 1.004 271 E CA 1.917 58.405 56.400 0.146 0.000 0.805 271 E CB -0.059 29.722 29.700 0.134 0.000 0.744 271 E HN 0.439 nan 8.360 nan 0.000 0.451 272 K N 0.005 120.515 120.400 0.183 0.000 2.057 272 K HA -0.096 4.241 4.320 0.028 0.000 0.207 272 K C 1.983 178.763 176.600 0.300 0.000 1.049 272 K CA 2.080 58.501 56.287 0.223 0.000 0.931 272 K CB -0.550 32.087 32.500 0.228 0.000 0.714 272 K HN 0.063 nan 8.250 nan 0.000 0.440 273 T N 1.202 115.972 114.554 0.360 0.000 2.708 273 T HA -0.113 4.253 4.350 0.028 0.000 0.266 273 T C 1.665 176.438 174.700 0.121 0.000 1.037 273 T CA 1.554 63.870 62.100 0.361 0.000 1.146 273 T CB -0.119 68.999 68.868 0.417 0.000 0.865 273 T HN 0.123 nan 8.240 nan 0.000 0.435 274 M N 1.181 120.844 119.600 0.106 0.000 2.117 274 M HA -0.033 4.463 4.480 0.028 0.000 0.262 274 M C 2.251 178.571 176.300 0.033 0.000 1.065 274 M CA 1.510 56.845 55.300 0.058 0.000 1.114 274 M CB -1.062 31.580 32.600 0.071 0.000 1.361 274 M HN 0.217 nan 8.290 nan 0.000 0.408 275 K N 0.461 120.889 120.400 0.047 0.000 2.097 275 K HA -0.148 4.189 4.320 0.028 0.000 0.206 275 K C 1.557 178.137 176.600 -0.034 0.000 1.049 275 K CA 1.243 57.545 56.287 0.025 0.000 0.933 275 K CB 0.140 32.672 32.500 0.054 0.000 0.717 275 K HN 0.154 nan 8.250 nan 0.000 0.442 276 E N 0.460 120.594 120.200 -0.111 0.000 2.478 276 E HA 0.094 4.460 4.350 0.028 0.000 0.194 276 E C 0.126 176.552 176.600 -0.290 0.000 1.045 276 E CA 0.368 56.602 56.400 -0.277 0.000 0.868 276 E CB 0.228 29.534 29.700 -0.657 0.000 0.885 276 E HN 0.405 nan 8.360 nan 0.000 0.505 277 A N 1.692 124.405 122.820 -0.179 0.000 2.520 277 A HA -0.038 4.299 4.320 0.028 0.000 0.235 277 A C 0.783 178.322 177.584 -0.075 0.000 1.065 277 A CA 0.136 52.105 52.037 -0.113 0.000 0.764 277 A CB 0.307 19.288 19.000 -0.032 0.000 1.002 277 A HN -0.054 nan 8.150 nan 0.000 0.502 278 D N 0.395 120.758 120.400 -0.061 0.000 2.305 278 D HA 0.275 4.932 4.640 0.028 0.000 0.206 278 D C 0.543 176.841 176.300 -0.003 0.000 0.974 278 D CA 1.611 55.581 54.000 -0.050 0.000 0.871 278 D CB 0.237 40.993 40.800 -0.074 0.000 0.947 278 D HN 0.693 nan 8.370 nan 0.000 0.516 279 A N 0.410 123.260 122.820 0.050 0.000 2.520 279 A HA 0.528 4.864 4.320 0.028 0.000 0.298 279 A C -1.151 176.522 177.584 0.148 0.000 1.051 279 A CA -0.550 51.587 52.037 0.167 0.000 0.690 279 A CB 1.997 21.132 19.000 0.225 0.000 1.281 279 A HN -0.097 nan 8.150 nan 0.000 0.402 280 V N 3.249 123.264 119.914 0.168 0.000 2.378 280 V HA 0.371 4.508 4.120 0.028 0.000 0.288 280 V C -0.391 175.791 176.094 0.147 0.000 1.016 280 V CA -0.168 62.210 62.300 0.131 0.000 0.840 280 V CB 1.343 33.229 31.823 0.104 0.000 0.994 280 V HN 0.716 nan 8.190 nan 0.000 0.431 281 I N 4.726 125.390 120.570 0.158 0.000 2.291 281 I HA 0.510 4.697 4.170 0.028 0.000 0.290 281 I C 0.681 176.879 176.117 0.134 0.000 1.050 281 I CA -0.151 61.244 61.300 0.159 0.000 1.245 281 I CB 1.157 39.291 38.000 0.223 0.000 1.405 281 I HN 0.662 nan 8.210 nan 0.000 0.478 282 A N 8.286 131.177 122.820 0.119 0.000 2.276 282 A HA 0.644 4.981 4.320 0.028 0.000 0.300 282 A C -0.260 177.363 177.584 0.065 0.000 1.235 282 A CA -0.467 51.637 52.037 0.112 0.000 0.867 282 A CB 0.258 19.377 19.000 0.198 0.000 1.137 282 A HN 0.734 nan 8.150 nan 0.000 0.527 283 L N 2.783 124.035 121.223 0.049 0.000 2.259 283 L HA 0.478 4.835 4.340 0.028 0.000 0.288 283 L C 1.040 177.908 176.870 -0.004 0.000 1.051 283 L CA -0.124 54.739 54.840 0.039 0.000 0.824 283 L CB 0.820 42.926 42.059 0.079 0.000 1.206 283 L HN 1.047 nan 8.230 nan 0.000 0.429 284 A N 3.865 126.667 122.820 -0.031 0.000 2.362 284 A HA -0.130 4.207 4.320 0.028 0.000 0.290 284 A C -2.246 175.266 177.584 -0.121 0.000 1.441 284 A CA -0.332 51.667 52.037 -0.063 0.000 0.743 284 A CB -1.702 17.273 19.000 -0.042 0.000 1.125 284 A HN 0.492 nan 8.150 nan 0.000 0.378 285 P HA 0.497 nan 4.420 nan 0.000 0.279 285 P C -0.391 176.614 177.300 -0.492 0.000 1.252 285 P CA -0.261 62.559 63.100 -0.468 0.000 0.811 285 P CB 1.569 32.765 31.700 -0.841 0.000 1.035 286 V N 3.006 122.614 119.914 -0.511 0.000 2.376 286 V HA 0.282 4.419 4.120 0.028 0.000 0.287 286 V C -0.444 175.441 176.094 -0.349 0.000 1.015 286 V CA -0.294 61.808 62.300 -0.330 0.000 0.834 286 V CB 0.372 32.093 31.823 -0.170 0.000 1.001 286 V HN 0.314 nan 8.190 nan 0.000 0.428 287 F N 5.652 125.632 119.950 0.050 0.000 2.313 287 F HA 0.523 5.066 4.527 0.027 0.000 0.369 287 F C 0.548 176.428 175.800 0.133 0.000 1.109 287 F CA -0.782 57.272 58.000 0.091 0.000 1.132 287 F CB 0.709 39.794 39.000 0.141 0.000 1.291 287 F HN 0.693 nan 8.300 nan 0.000 0.496 288 N N 0.124 118.918 118.700 0.157 0.000 3.091 288 N HA 0.243 5.000 4.740 0.028 0.000 0.329 288 N C 0.455 175.653 175.510 -0.520 0.000 1.430 288 N CA -0.763 52.279 53.050 -0.013 0.000 0.755 288 N CB 0.311 38.796 38.487 -0.003 0.000 1.626 288 N HN 0.229 nan 8.380 nan 0.000 0.614 289 D N -1.351 118.596 120.400 -0.755 0.000 2.219 289 D HA -0.180 4.477 4.640 0.028 0.000 0.205 289 D C 0.933 177.051 176.300 -0.303 0.000 0.970 289 D CA 1.406 54.725 54.000 -1.135 0.000 0.851 289 D CB -0.387 40.012 40.800 -0.669 0.000 0.943 289 D HN 0.441 nan 8.370 nan 0.000 0.488 290 Y N 1.578 121.787 120.300 -0.152 0.000 2.269 290 Y HA -0.002 4.566 4.550 0.031 0.000 0.294 290 Y C 2.888 179.041 175.900 0.421 0.000 1.120 290 Y CA 0.586 58.836 58.100 0.249 0.000 1.159 290 Y CB -0.687 38.012 38.460 0.397 0.000 1.024 290 Y HN 0.130 nan 8.280 nan 0.000 0.532 291 S N -1.151 114.733 115.700 0.306 0.000 2.461 291 S HA -0.089 4.398 4.470 0.028 0.000 0.228 291 S C 1.624 176.413 174.600 0.314 0.000 1.005 291 S CA 1.143 59.461 58.200 0.197 0.000 0.942 291 S CB -0.976 62.198 63.200 -0.043 0.000 0.776 291 S HN 0.468 nan 8.310 nan 0.000 0.514 292 T N -1.822 112.864 114.554 0.220 0.000 3.144 292 T HA 0.224 4.591 4.350 0.028 0.000 0.249 292 T C 0.374 175.179 174.700 0.175 0.000 1.089 292 T CA 0.382 62.607 62.100 0.208 0.000 0.989 292 T CB -0.830 68.136 68.868 0.165 0.000 0.992 292 T HN 0.306 nan 8.240 nan 0.000 0.540 293 T N 1.783 116.479 114.554 0.238 0.000 3.655 293 T HA -0.052 4.315 4.350 0.028 0.000 0.396 293 T C 1.155 175.800 174.700 -0.092 0.000 0.764 293 T CA 0.815 62.978 62.100 0.105 0.000 2.058 293 T CB -2.174 66.783 68.868 0.148 0.000 1.737 293 T HN 1.705 nan 8.240 nan 0.000 0.746 294 G N 0.702 109.366 108.800 -0.226 0.000 2.273 294 G HA2 -0.287 3.690 3.960 0.028 0.000 0.280 294 G HA3 -0.287 3.690 3.960 0.028 0.000 0.280 294 G C 0.473 175.335 174.900 -0.063 0.000 1.047 294 G CA 0.723 45.670 45.100 -0.255 0.000 0.869 294 G HN 1.384 nan 8.290 nan 0.000 0.502 295 W N -2.982 118.361 121.300 0.072 0.000 3.456 295 W HA -0.318 4.357 4.660 0.025 0.000 0.314 295 W C 1.838 178.381 176.519 0.040 0.000 1.192 295 W CA 1.321 58.701 57.345 0.058 0.000 0.654 295 W CB -2.308 27.173 29.460 0.035 0.000 2.251 295 W HN 1.002 nan 8.180 nan 0.000 1.360 296 T N -4.035 110.636 114.554 0.195 0.000 3.057 296 T HA 0.068 4.435 4.350 0.028 0.000 0.254 296 T C 0.354 175.132 174.700 0.130 0.000 1.094 296 T CA 1.020 63.202 62.100 0.136 0.000 1.088 296 T CB 0.350 69.267 68.868 0.083 0.000 0.934 296 T HN 0.097 nan 8.240 nan 0.000 0.497 297 D N 0.636 121.129 120.400 0.156 0.000 2.404 297 D HA 0.428 5.084 4.640 0.028 0.000 0.267 297 D C -1.081 175.299 176.300 0.133 0.000 1.194 297 D CA -0.653 53.433 54.000 0.143 0.000 0.910 297 D CB 0.049 40.954 40.800 0.175 0.000 1.090 297 D HN 0.388 nan 8.370 nan 0.000 0.511 298 I N 3.640 124.252 120.570 0.071 0.000 2.465 298 I HA 0.380 4.566 4.170 0.028 0.000 0.291 298 I C -1.787 174.268 176.117 -0.102 0.000 1.014 298 I CA -2.098 59.181 61.300 -0.035 0.000 1.093 298 I CB 1.983 39.988 38.000 0.008 0.000 1.267 298 I HN 0.223 nan 8.210 nan 0.000 0.431 299 P HA 0.007 nan 4.420 nan 0.000 0.268 299 P C -0.653 176.584 177.300 -0.104 0.000 1.204 299 P CA -0.157 62.852 63.100 -0.151 0.000 0.768 299 P CB 0.554 32.123 31.700 -0.218 0.000 0.842 300 D N 3.896 124.274 120.400 -0.037 0.000 2.389 300 D HA 0.003 4.659 4.640 0.028 0.000 0.263 300 D C -1.369 174.926 176.300 -0.008 0.000 1.255 300 D CA -1.607 52.385 54.000 -0.013 0.000 0.914 300 D CB 0.624 41.432 40.800 0.013 0.000 1.116 300 D HN 0.131 nan 8.370 nan 0.000 0.502 301 P HA -0.133 nan 4.420 nan 0.000 0.218 301 P C 0.680 177.993 177.300 0.020 0.000 1.148 301 P CA 1.392 64.482 63.100 -0.017 0.000 0.822 301 P CB 0.224 31.909 31.700 -0.025 0.000 0.784 302 K N -0.579 119.851 120.400 0.050 0.000 2.432 302 K HA 0.013 4.349 4.320 0.028 0.000 0.196 302 K C 1.573 178.301 176.600 0.214 0.000 1.038 302 K CA 0.834 57.186 56.287 0.108 0.000 0.986 302 K CB -0.044 32.506 32.500 0.082 0.000 0.782 302 K HN 0.157 nan 8.250 nan 0.000 0.485 303 K N 0.151 120.655 120.400 0.173 0.000 2.374 303 K HA 0.133 4.470 4.320 0.028 0.000 0.202 303 K C -0.409 176.339 176.600 0.245 0.000 1.040 303 K CA -0.302 56.138 56.287 0.254 0.000 1.085 303 K CB 0.488 33.066 32.500 0.131 0.000 0.873 303 K HN -0.048 nan 8.250 nan 0.000 0.539 304 L N 1.945 123.230 121.223 0.103 0.000 2.290 304 L HA 0.172 4.529 4.340 0.028 0.000 0.284 304 L C -0.701 176.107 176.870 -0.103 0.000 1.078 304 L CA -0.256 54.600 54.840 0.027 0.000 0.815 304 L CB 1.204 43.264 42.059 0.002 0.000 1.162 304 L HN -0.239 nan 8.230 nan 0.000 0.435 305 V N 6.767 126.650 119.914 -0.051 0.000 2.350 305 V HA 0.276 4.413 4.120 0.028 0.000 0.276 305 V C -0.242 175.839 176.094 -0.020 0.000 1.028 305 V CA -0.570 61.670 62.300 -0.099 0.000 0.860 305 V CB 1.262 33.072 31.823 -0.021 0.000 0.990 305 V HN 0.581 nan 8.190 nan 0.000 0.453 306 L N 5.979 127.176 121.223 -0.044 0.000 2.287 306 L HA 0.701 5.058 4.340 0.028 0.000 0.280 306 L C 0.569 177.397 176.870 -0.069 0.000 1.055 306 L CA -0.153 54.684 54.840 -0.005 0.000 0.863 306 L CB 0.737 42.810 42.059 0.024 0.000 1.245 306 L HN 0.667 nan 8.230 nan 0.000 0.432 307 A N 5.071 127.844 122.820 -0.078 0.000 2.736 307 A HA 0.499 4.835 4.320 0.028 0.000 0.335 307 A C 0.274 177.797 177.584 -0.102 0.000 1.446 307 A CA -0.623 51.308 52.037 -0.176 0.000 1.028 307 A CB -0.306 18.589 19.000 -0.175 0.000 1.154 307 A HN 0.659 nan 8.150 nan 0.000 0.507 308 E N 2.160 122.302 120.200 -0.097 0.000 2.405 308 E HA 0.119 4.485 4.350 0.028 0.000 0.253 308 E C -1.528 175.024 176.600 -0.080 0.000 1.257 308 E CA -1.697 54.661 56.400 -0.071 0.000 0.960 308 E CB -0.010 29.657 29.700 -0.054 0.000 1.077 308 E HN 0.244 nan 8.360 nan 0.000 0.512 309 P HA -0.093 nan 4.420 nan 0.000 0.216 309 P C 0.584 177.814 177.300 -0.116 0.000 1.153 309 P CA 1.712 64.754 63.100 -0.097 0.000 0.858 309 P CB 0.257 31.889 31.700 -0.114 0.000 0.789 310 R N -1.584 118.855 120.500 -0.102 0.000 2.590 310 R HA 0.294 4.651 4.340 0.028 0.000 0.410 310 R C -0.150 176.152 176.300 0.003 0.000 1.010 310 R CA 0.082 56.137 56.100 -0.074 0.000 1.155 310 R CB 0.654 30.873 30.300 -0.135 0.000 1.455 310 R HN 0.184 nan 8.270 nan 0.000 0.567 311 S N -1.486 114.194 115.700 -0.033 0.000 2.565 311 S HA 0.531 5.017 4.470 0.028 0.000 0.269 311 S C -0.944 173.600 174.600 -0.094 0.000 1.153 311 S CA -0.775 57.411 58.200 -0.023 0.000 0.835 311 S CB 2.286 65.482 63.200 -0.007 0.000 1.122 311 S HN -0.129 nan 8.310 nan 0.000 0.462 312 V N 1.537 121.407 119.914 -0.074 0.000 2.588 312 V HA 0.655 4.791 4.120 0.028 0.000 0.304 312 V C -0.780 175.323 176.094 0.015 0.000 1.042 312 V CA -0.671 61.539 62.300 -0.151 0.000 0.877 312 V CB 1.807 33.392 31.823 -0.398 0.000 0.996 312 V HN 0.861 nan 8.190 nan 0.000 0.425 313 V N 5.117 125.009 119.914 -0.036 0.000 2.357 313 V HA 0.695 4.831 4.120 0.028 0.000 0.284 313 V C -0.424 175.636 176.094 -0.057 0.000 1.018 313 V CA -0.480 61.806 62.300 -0.024 0.000 0.841 313 V CB 1.680 33.472 31.823 -0.051 0.000 0.991 313 V HN 0.636 nan 8.190 nan 0.000 0.437 314 V N 5.095 125.001 119.914 -0.013 0.000 2.891 314 V HA 0.556 4.693 4.120 0.028 0.000 0.304 314 V C 0.199 176.237 176.094 -0.092 0.000 1.171 314 V CA -0.377 61.849 62.300 -0.123 0.000 0.943 314 V CB 1.971 33.769 31.823 -0.041 0.000 1.037 314 V HN 0.949 nan 8.190 nan 0.000 0.427 315 N N 4.027 122.549 118.700 -0.296 0.000 2.725 315 N HA -0.156 4.600 4.740 0.028 0.000 0.249 315 N C 0.902 176.419 175.510 0.011 0.000 1.103 315 N CA 2.063 55.090 53.050 -0.037 0.000 0.707 315 N CB -1.153 37.427 38.487 0.155 0.000 1.043 315 N HN 2.292 nan 8.380 nan 0.000 0.553 316 G N -1.854 106.915 108.800 -0.051 0.000 2.179 316 G HA2 -0.287 3.690 3.960 0.028 0.000 0.260 316 G HA3 -0.287 3.690 3.960 0.028 0.000 0.260 316 G C 0.121 174.972 174.900 -0.081 0.000 0.977 316 G CA 0.449 45.524 45.100 -0.042 0.000 0.641 316 G HN 0.540 nan 8.290 nan 0.000 0.533 317 I N -0.050 120.454 120.570 -0.111 0.000 2.474 317 I HA 0.522 4.708 4.170 0.028 0.000 0.294 317 I C 0.425 176.310 176.117 -0.387 0.000 1.005 317 I CA -1.091 60.042 61.300 -0.278 0.000 1.113 317 I CB 1.963 39.745 38.000 -0.363 0.000 1.289 317 I HN 0.095 nan 8.210 nan 0.000 0.436 318 R N 5.059 125.292 120.500 -0.446 0.000 2.294 318 R HA 0.510 4.866 4.340 0.028 0.000 0.319 318 R C -1.719 174.276 176.300 -0.509 0.000 0.984 318 R CA -0.365 55.532 56.100 -0.338 0.000 0.861 318 R CB 0.743 30.936 30.300 -0.179 0.000 1.104 318 R HN 0.422 nan 8.270 nan 0.000 0.451 319 F N 6.919 126.833 119.950 -0.060 0.000 2.363 319 F HA 0.366 4.909 4.527 0.027 0.000 0.366 319 F C -1.806 173.965 175.800 -0.048 0.000 1.083 319 F CA -2.273 55.696 58.000 -0.052 0.000 1.176 319 F CB 1.234 40.196 39.000 -0.064 0.000 1.432 319 F HN 0.394 nan 8.300 nan 0.000 0.482 320 P HA 0.091 nan 4.420 nan 0.000 0.273 320 P C 0.104 177.460 177.300 0.094 0.000 1.250 320 P CA -0.021 63.118 63.100 0.066 0.000 0.793 320 P CB 0.873 32.593 31.700 0.033 0.000 1.011 321 S N -3.114 112.643 115.700 0.095 0.000 3.698 321 S HA -0.092 4.394 4.470 0.028 0.000 0.338 321 S C 0.033 174.692 174.600 0.100 0.000 1.089 321 S CA 0.533 58.800 58.200 0.110 0.000 0.991 321 S CB -2.228 61.008 63.200 0.060 0.000 0.909 321 S HN 0.412 nan 8.310 nan 0.000 0.485 322 V N 2.364 122.361 119.914 0.139 0.000 2.349 322 V HA 0.292 4.429 4.120 0.028 0.000 0.284 322 V C 0.387 176.597 176.094 0.192 0.000 1.014 322 V CA -0.614 61.740 62.300 0.090 0.000 0.826 322 V CB 1.009 32.833 31.823 0.002 0.000 1.009 322 V HN 0.544 nan 8.190 nan 0.000 0.431 323 H N 3.979 123.045 119.070 -0.007 0.000 2.646 323 H HA 0.131 4.703 4.556 0.028 0.000 0.325 323 H C 0.820 176.156 175.328 0.015 0.000 1.075 323 H CA -0.798 55.247 56.048 -0.005 0.000 1.421 323 H CB 2.106 31.868 29.762 0.000 0.000 1.461 323 H HN 0.520 nan 8.280 nan 0.000 0.525 324 L N 3.965 125.245 121.223 0.094 0.000 2.079 324 L HA -0.193 4.164 4.340 0.028 0.000 0.210 324 L C 2.356 179.299 176.870 0.121 0.000 1.081 324 L CA 1.753 56.645 54.840 0.087 0.000 0.752 324 L CB -0.550 41.523 42.059 0.023 0.000 0.896 324 L HN 0.585 nan 8.230 nan 0.000 0.433 325 K N -0.693 119.760 120.400 0.089 0.000 2.057 325 K HA -0.200 4.136 4.320 0.028 0.000 0.207 325 K C 1.630 178.272 176.600 0.069 0.000 1.049 325 K CA 1.848 58.176 56.287 0.068 0.000 0.931 325 K CB -0.193 32.337 32.500 0.050 0.000 0.714 325 K HN 0.421 nan 8.250 nan 0.000 0.440 326 D N -0.255 120.198 120.400 0.088 0.000 2.117 326 D HA -0.174 4.482 4.640 0.028 0.000 0.198 326 D C 1.795 178.129 176.300 0.056 0.000 0.982 326 D CA 0.956 54.990 54.000 0.056 0.000 0.828 326 D CB -0.515 40.311 40.800 0.043 0.000 0.967 326 D HN 0.285 nan 8.370 nan 0.000 0.464 327 Y N 1.738 122.008 120.300 -0.049 0.000 2.128 327 Y HA -0.192 4.376 4.550 0.029 0.000 0.284 327 Y C 2.208 178.032 175.900 -0.126 0.000 1.154 327 Y CA 1.412 59.454 58.100 -0.097 0.000 1.149 327 Y CB -0.500 37.896 38.460 -0.106 0.000 0.976 327 Y HN -0.108 nan 8.280 nan 0.000 0.505 328 L N -0.902 120.247 121.223 -0.125 0.000 2.056 328 L HA -0.223 4.133 4.340 0.028 0.000 0.207 328 L C 2.374 179.172 176.870 -0.119 0.000 1.078 328 L CA 1.789 56.488 54.840 -0.235 0.000 0.749 328 L CB -0.930 41.116 42.059 -0.022 0.000 0.901 328 L HN 0.216 nan 8.230 nan 0.000 0.433 329 T N -0.638 113.889 114.554 -0.046 0.000 2.708 329 T HA -0.166 4.201 4.350 0.028 0.000 0.266 329 T C 2.042 176.719 174.700 -0.039 0.000 1.037 329 T CA 1.225 63.316 62.100 -0.014 0.000 1.146 329 T CB -0.144 68.723 68.868 -0.002 0.000 0.865 329 T HN 0.281 nan 8.240 nan 0.000 0.435 330 R N 0.223 120.677 120.500 -0.078 0.000 2.090 330 R HA 0.078 4.435 4.340 0.028 0.000 0.228 330 R C 2.396 178.627 176.300 -0.115 0.000 1.110 330 R CA 0.719 56.769 56.100 -0.082 0.000 0.973 330 R CB -0.564 29.688 30.300 -0.080 0.000 0.869 330 R HN 0.238 nan 8.270 nan 0.000 0.440 331 L N 1.009 122.088 121.223 -0.238 0.000 2.083 331 L HA -0.065 4.292 4.340 0.028 0.000 0.209 331 L C 2.242 179.118 176.870 0.009 0.000 1.083 331 L CA 1.724 56.416 54.840 -0.247 0.000 0.752 331 L CB -0.550 41.106 42.059 -0.671 0.000 0.899 331 L HN 0.096 nan 8.230 nan 0.000 0.433 332 A N -1.092 121.778 122.820 0.084 0.000 1.933 332 A HA -0.263 4.074 4.320 0.028 0.000 0.218 332 A C 2.172 179.799 177.584 0.072 0.000 1.175 332 A CA 1.831 53.971 52.037 0.172 0.000 0.628 332 A CB -0.553 18.535 19.000 0.146 0.000 0.814 332 A HN 0.665 nan 8.150 nan 0.000 0.444 333 Q N -1.046 118.771 119.800 0.028 0.000 2.297 333 Q HA -0.062 4.295 4.340 0.028 0.000 0.204 333 Q C 1.497 177.503 176.000 0.011 0.000 0.962 333 Q CA 1.385 57.195 55.803 0.012 0.000 0.879 333 Q CB -0.005 28.731 28.738 -0.003 0.000 0.947 333 Q HN 0.647 nan 8.270 nan 0.000 0.462 334 K N -0.738 119.670 120.400 0.012 0.000 2.425 334 K HA 0.161 4.497 4.320 0.028 0.000 0.201 334 K C 0.045 176.662 176.600 0.028 0.000 1.128 334 K CA -0.158 56.136 56.287 0.011 0.000 1.000 334 K CB 1.207 33.703 32.500 -0.006 0.000 0.961 334 K HN -0.084 nan 8.250 nan 0.000 0.555 335 V N 2.428 122.376 119.914 0.056 0.000 2.843 335 V HA 0.042 4.178 4.120 0.028 0.000 0.305 335 V C 0.084 176.206 176.094 0.046 0.000 1.065 335 V CA -0.100 62.248 62.300 0.081 0.000 1.116 335 V CB 1.219 33.150 31.823 0.180 0.000 0.968 335 V HN 0.392 nan 8.190 nan 0.000 0.487 336 S N 5.039 120.763 115.700 0.040 0.000 2.672 336 S HA 0.513 4.999 4.470 0.028 0.000 0.276 336 S C -0.341 174.264 174.600 0.008 0.000 1.207 336 S CA -0.760 57.453 58.200 0.021 0.000 1.002 336 S CB 1.206 64.418 63.200 0.020 0.000 0.998 336 S HN 0.728 nan 8.310 nan 0.000 0.542 337 K N 1.034 121.434 120.400 -0.000 0.000 2.378 337 K HA 0.226 4.563 4.320 0.028 0.000 0.288 337 K C -0.907 175.691 176.600 -0.003 0.000 1.057 337 K CA 0.407 56.687 56.287 -0.011 0.000 0.971 337 K CB -0.086 32.410 32.500 -0.007 0.000 0.975 337 K HN 0.616 nan 8.250 nan 0.000 0.475 338 K N 3.572 123.966 120.400 -0.010 0.000 2.579 338 K HA 0.098 4.435 4.320 0.028 0.000 0.225 338 K C 0.032 176.634 176.600 0.004 0.000 0.992 338 K CA -0.241 56.048 56.287 0.003 0.000 1.018 338 K CB 1.138 33.645 32.500 0.012 0.000 1.249 338 K HN 0.765 nan 8.250 nan 0.000 0.489 339 T N -2.315 112.249 114.554 0.016 0.000 3.107 339 T HA 0.008 4.375 4.350 0.028 0.000 0.249 339 T C 1.825 176.557 174.700 0.055 0.000 1.096 339 T CA 0.487 62.605 62.100 0.029 0.000 1.012 339 T CB 0.236 69.123 68.868 0.031 0.000 0.977 339 T HN 0.488 nan 8.240 nan 0.000 0.527 340 G N 2.423 111.254 108.800 0.053 0.000 2.469 340 G HA2 -0.290 3.687 3.960 0.028 0.000 0.219 340 G HA3 -0.290 3.687 3.960 0.028 0.000 0.219 340 G C 1.915 176.888 174.900 0.121 0.000 1.150 340 G CA 1.437 46.583 45.100 0.077 0.000 0.763 340 G HN 0.725 nan 8.290 nan 0.000 0.561 341 S N 0.250 116.007 115.700 0.094 0.000 2.383 341 S HA 0.006 4.493 4.470 0.028 0.000 0.227 341 S C 2.260 176.986 174.600 0.210 0.000 1.026 341 S CA 1.199 59.476 58.200 0.128 0.000 0.981 341 S CB -0.337 62.899 63.200 0.060 0.000 0.818 341 S HN 0.189 nan 8.310 nan 0.000 0.472 342 L N 2.526 123.837 121.223 0.146 0.000 2.056 342 L HA -0.029 4.327 4.340 0.028 0.000 0.207 342 L C 1.779 178.780 176.870 0.219 0.000 1.078 342 L CA 1.929 56.873 54.840 0.175 0.000 0.749 342 L CB -0.825 41.295 42.059 0.100 0.000 0.901 342 L HN 0.143 nan 8.230 nan 0.000 0.433 343 D N -0.787 119.712 120.400 0.165 0.000 2.104 343 D HA -0.284 4.373 4.640 0.028 0.000 0.194 343 D C 2.052 178.442 176.300 0.149 0.000 0.994 343 D CA 1.717 55.797 54.000 0.134 0.000 0.830 343 D CB -0.483 40.382 40.800 0.108 0.000 0.959 343 D HN 0.368 nan 8.370 nan 0.000 0.452 344 F N 0.955 120.951 119.950 0.076 0.000 2.065 344 F HA -0.277 4.266 4.527 0.028 0.000 0.298 344 F C 2.238 178.095 175.800 0.095 0.000 1.112 344 F CA 1.386 59.429 58.000 0.072 0.000 1.212 344 F CB -0.554 38.490 39.000 0.073 0.000 0.975 344 F HN -0.091 nan 8.300 nan 0.000 0.476 345 F N 1.371 121.393 119.950 0.121 0.000 2.091 345 F HA -0.247 4.297 4.527 0.028 0.000 0.299 345 F C 2.293 178.046 175.800 -0.078 0.000 1.103 345 F CA 2.284 60.294 58.000 0.017 0.000 1.228 345 F CB -0.686 38.356 39.000 0.070 0.000 0.984 345 F HN -0.102 nan 8.300 nan 0.000 0.477 346 K N 0.035 120.401 120.400 -0.056 0.000 2.097 346 K HA -0.167 4.170 4.320 0.028 0.000 0.206 346 K C 2.325 178.782 176.600 -0.239 0.000 1.049 346 K CA 1.568 57.753 56.287 -0.170 0.000 0.933 346 K CB -0.457 32.051 32.500 0.013 0.000 0.717 346 K HN 0.444 nan 8.250 nan 0.000 0.442 347 S N 1.030 116.591 115.700 -0.232 0.000 2.447 347 S HA -0.072 4.414 4.470 0.028 0.000 0.233 347 S C 1.898 176.307 174.600 -0.319 0.000 1.006 347 S CA 0.718 58.771 58.200 -0.245 0.000 0.957 347 S CB -0.407 62.651 63.200 -0.236 0.000 0.773 347 S HN 0.201 nan 8.310 nan 0.000 0.507 348 L N 0.872 121.837 121.223 -0.431 0.000 2.156 348 L HA 0.060 4.417 4.340 0.028 0.000 0.208 348 L C 1.244 177.944 176.870 -0.283 0.000 1.095 348 L CA 0.794 55.407 54.840 -0.378 0.000 0.770 348 L CB -1.077 40.736 42.059 -0.411 0.000 0.914 348 L HN 0.406 nan 8.230 nan 0.000 0.439 349 N N -0.662 117.851 118.700 -0.313 0.000 2.738 349 N HA -0.221 4.535 4.740 0.028 0.000 0.249 349 N C 0.529 175.919 175.510 -0.200 0.000 1.047 349 N CA 0.663 53.578 53.050 -0.226 0.000 0.707 349 N CB -0.595 37.801 38.487 -0.152 0.000 0.937 349 N HN 0.394 nan 8.380 nan 0.000 0.545 350 A N 0.010 122.672 122.820 -0.264 0.000 2.123 350 A HA 0.536 4.873 4.320 0.028 0.000 0.214 350 A C 1.549 179.071 177.584 -0.104 0.000 1.152 350 A CA 1.412 53.348 52.037 -0.167 0.000 0.728 350 A CB -0.375 18.525 19.000 -0.166 0.000 0.814 350 A HN 1.714 nan 8.150 nan 0.000 0.464 351 G N -0.505 108.226 108.800 -0.115 0.000 2.828 351 G HA2 -0.117 3.860 3.960 0.028 0.000 0.463 351 G HA3 -0.117 3.860 3.960 0.028 0.000 0.463 351 G C -0.584 174.317 174.900 0.003 0.000 1.394 351 G CA -0.247 44.823 45.100 -0.049 0.000 0.862 351 G HN 0.419 nan 8.290 nan 0.000 0.540 352 E N -0.766 119.446 120.200 0.020 0.000 2.345 352 E HA 0.387 4.754 4.350 0.028 0.000 0.259 352 E C 0.669 177.256 176.600 -0.023 0.000 1.117 352 E CA -0.923 55.502 56.400 0.040 0.000 0.913 352 E CB 1.455 31.181 29.700 0.043 0.000 1.057 352 E HN 0.667 nan 8.360 nan 0.000 0.432 353 L N 2.435 123.601 121.223 -0.095 0.000 2.601 353 L HA -0.095 4.262 4.340 0.028 0.000 0.277 353 L C 0.522 177.319 176.870 -0.123 0.000 1.219 353 L CA 0.667 55.376 54.840 -0.219 0.000 0.915 353 L CB 0.066 41.806 42.059 -0.532 0.000 1.160 353 L HN 0.302 nan 8.230 nan 0.000 0.494 354 K N 6.610 126.954 120.400 -0.093 0.000 2.378 354 K HA 0.167 4.504 4.320 0.028 0.000 0.288 354 K C -0.912 175.654 176.600 -0.056 0.000 1.057 354 K CA 0.051 56.304 56.287 -0.058 0.000 0.971 354 K CB 0.269 32.743 32.500 -0.044 0.000 0.975 354 K HN 0.685 nan 8.250 nan 0.000 0.475 355 K N 2.283 122.659 120.400 -0.040 0.000 2.259 355 K HA 0.430 4.766 4.320 0.028 0.000 0.249 355 K C -0.638 175.951 176.600 -0.019 0.000 0.942 355 K CA -0.979 55.290 56.287 -0.030 0.000 0.816 355 K CB 1.939 34.424 32.500 -0.024 0.000 1.155 355 K HN 0.692 nan 8.250 nan 0.000 0.428 356 A N 1.438 124.250 122.820 -0.015 0.000 2.407 356 A HA 0.512 4.849 4.320 0.028 0.000 0.248 356 A C 0.058 177.638 177.584 -0.007 0.000 1.082 356 A CA -0.250 51.781 52.037 -0.010 0.000 0.785 356 A CB 0.315 19.310 19.000 -0.008 0.000 1.020 356 A HN 0.796 nan 8.150 nan 0.000 0.489 357 A N 2.911 125.729 122.820 -0.005 0.000 2.346 357 A HA 0.591 4.928 4.320 0.028 0.000 0.252 357 A C -2.164 175.420 177.584 -0.000 0.000 1.089 357 A CA -1.215 50.821 52.037 -0.002 0.000 0.797 357 A CB -0.799 18.200 19.000 -0.001 0.000 1.047 357 A HN 0.676 nan 8.150 nan 0.000 0.494 358 P HA 0.249 nan 4.420 nan 0.000 0.262 358 P C -0.223 177.079 177.300 0.005 0.000 1.182 358 P CA 0.542 63.645 63.100 0.004 0.000 0.761 358 P CB 0.359 32.062 31.700 0.006 0.000 0.795 359 A N 2.762 125.586 122.820 0.006 0.000 2.351 359 A HA 0.170 4.507 4.320 0.028 0.000 0.257 359 A C 0.390 177.979 177.584 0.008 0.000 1.087 359 A CA -0.373 51.668 52.037 0.007 0.000 0.798 359 A CB -0.078 18.927 19.000 0.010 0.000 1.033 359 A HN 0.539 nan 8.150 nan 0.000 0.488 360 D N 2.015 122.420 120.400 0.007 0.000 2.502 360 D HA 0.023 4.680 4.640 0.028 0.000 0.249 360 D C -1.167 175.140 176.300 0.010 0.000 1.188 360 D CA -1.149 52.855 54.000 0.007 0.000 0.890 360 D CB 0.712 41.515 40.800 0.005 0.000 1.140 360 D HN 0.193 nan 8.370 nan 0.000 0.505 361 P HA -0.131 nan 4.420 nan 0.000 0.222 361 P C 0.864 178.172 177.300 0.014 0.000 1.147 361 P CA 0.873 63.982 63.100 0.015 0.000 0.790 361 P CB 0.053 31.762 31.700 0.015 0.000 0.780 362 S N -1.759 113.947 115.700 0.009 0.000 2.524 362 S HA 0.359 4.846 4.470 0.028 0.000 0.216 362 S C 1.167 175.770 174.600 0.005 0.000 0.987 362 S CA -0.190 58.013 58.200 0.006 0.000 0.909 362 S CB -0.570 62.632 63.200 0.003 0.000 0.781 362 S HN 0.161 nan 8.310 nan 0.000 0.521 363 A N 2.787 125.612 122.820 0.007 0.000 2.366 363 A HA 0.564 4.900 4.320 0.028 0.000 0.249 363 A C -2.549 175.042 177.584 0.011 0.000 1.084 363 A CA -1.452 50.589 52.037 0.007 0.000 0.794 363 A CB -0.583 18.421 19.000 0.007 0.000 1.034 363 A HN 0.235 nan 8.150 nan 0.000 0.491 364 P HA 0.130 nan 4.420 nan 0.000 0.264 364 P C -0.282 177.035 177.300 0.028 0.000 1.193 364 P CA -0.153 62.956 63.100 0.016 0.000 0.763 364 P CB 0.234 31.941 31.700 0.013 0.000 0.810 365 L N 5.793 127.042 121.223 0.044 0.000 2.525 365 L HA 0.137 4.493 4.340 0.028 0.000 0.278 365 L C -0.148 176.751 176.870 0.048 0.000 1.218 365 L CA 0.429 55.301 54.840 0.053 0.000 0.878 365 L CB 0.050 42.159 42.059 0.083 0.000 1.127 365 L HN 0.222 nan 8.230 nan 0.000 0.492 366 V N 2.064 121.999 119.914 0.035 0.000 3.001 366 V HA 0.522 4.658 4.120 0.028 0.000 0.314 366 V C 0.820 176.927 176.094 0.021 0.000 1.099 366 V CA -0.475 61.841 62.300 0.027 0.000 0.989 366 V CB 1.486 33.320 31.823 0.017 0.000 1.040 366 V HN 0.814 nan 8.190 nan 0.000 0.434 367 N N 2.190 120.900 118.700 0.018 0.000 2.061 367 N HA -0.192 4.564 4.740 0.028 0.000 0.193 367 N C 1.688 177.199 175.510 0.002 0.000 1.030 367 N CA 2.679 55.736 53.050 0.011 0.000 0.856 367 N CB -0.268 38.226 38.487 0.013 0.000 1.023 367 N HN 1.016 nan 8.380 nan 0.000 0.424 368 A N -0.151 122.670 122.820 0.002 0.000 1.978 368 A HA -0.171 4.165 4.320 0.028 0.000 0.220 368 A C 2.149 179.728 177.584 -0.010 0.000 1.170 368 A CA 1.954 53.989 52.037 -0.004 0.000 0.636 368 A CB -0.781 18.217 19.000 -0.004 0.000 0.810 368 A HN 0.552 nan 8.150 nan 0.000 0.448 369 E N 0.232 120.429 120.200 -0.005 0.000 2.107 369 E HA -0.071 4.295 4.350 0.028 0.000 0.191 369 E C 1.669 178.257 176.600 -0.019 0.000 0.982 369 E CA 1.089 57.486 56.400 -0.005 0.000 0.809 369 E CB -0.393 29.312 29.700 0.008 0.000 0.756 369 E HN 0.635 nan 8.360 nan 0.000 0.459 370 I N 0.634 121.190 120.570 -0.023 0.000 2.127 370 I HA -0.298 3.889 4.170 0.028 0.000 0.241 370 I C 2.431 178.470 176.117 -0.129 0.000 1.075 370 I CA 1.259 62.521 61.300 -0.064 0.000 1.334 370 I CB -0.518 37.454 38.000 -0.046 0.000 1.040 370 I HN 0.217 nan 8.210 nan 0.000 0.405 371 A N 0.661 123.429 122.820 -0.085 0.000 1.908 371 A HA -0.263 4.073 4.320 0.028 0.000 0.218 371 A C 2.457 179.994 177.584 -0.078 0.000 1.181 371 A CA 1.890 53.877 52.037 -0.083 0.000 0.627 371 A CB -0.717 18.266 19.000 -0.028 0.000 0.818 371 A HN 0.372 nan 8.150 nan 0.000 0.445 372 R N -0.461 120.008 120.500 -0.052 0.000 2.083 372 R HA -0.193 4.164 4.340 0.028 0.000 0.237 372 R C 2.345 178.615 176.300 -0.050 0.000 1.137 372 R CA 1.978 58.055 56.100 -0.038 0.000 0.951 372 R CB -0.339 29.948 30.300 -0.020 0.000 0.851 372 R HN 0.700 nan 8.270 nan 0.000 0.434 373 Q N -0.335 119.426 119.800 -0.064 0.000 2.167 373 Q HA -0.092 4.265 4.340 0.028 0.000 0.202 373 Q C 2.176 178.108 176.000 -0.113 0.000 0.970 373 Q CA 1.430 57.199 55.803 -0.057 0.000 0.855 373 Q CB 0.172 28.897 28.738 -0.023 0.000 0.911 373 Q HN 0.236 nan 8.270 nan 0.000 0.438 374 V N 1.192 120.957 119.914 -0.248 0.000 2.307 374 V HA -0.259 3.878 4.120 0.028 0.000 0.245 374 V C 2.168 178.179 176.094 -0.138 0.000 1.045 374 V CA 2.020 64.122 62.300 -0.330 0.000 1.024 374 V CB -0.530 30.974 31.823 -0.532 0.000 0.651 374 V HN 0.406 nan 8.190 nan 0.000 0.449 375 E N 0.385 120.527 120.200 -0.097 0.000 2.118 375 E HA -0.238 4.129 4.350 0.028 0.000 0.195 375 E C 2.150 178.739 176.600 -0.019 0.000 0.992 375 E CA 1.323 57.699 56.400 -0.041 0.000 0.804 375 E CB -0.220 29.467 29.700 -0.021 0.000 0.741 375 E HN 0.580 nan 8.360 nan 0.000 0.458 376 A N 0.566 123.375 122.820 -0.018 0.000 2.070 376 A HA -0.086 4.251 4.320 0.028 0.000 0.220 376 A C 1.990 179.582 177.584 0.012 0.000 1.159 376 A CA 0.715 52.753 52.037 0.001 0.000 0.656 376 A CB -0.326 18.677 19.000 0.005 0.000 0.800 376 A HN 0.309 nan 8.150 nan 0.000 0.453 377 L N -0.335 120.896 121.223 0.013 0.000 2.554 377 L HA 0.145 4.502 4.340 0.028 0.000 0.226 377 L C 0.061 176.949 176.870 0.029 0.000 1.137 377 L CA -0.244 54.618 54.840 0.036 0.000 0.863 377 L CB -0.251 41.849 42.059 0.069 0.000 0.985 377 L HN 0.278 nan 8.230 nan 0.000 0.451 378 L N 0.973 122.205 121.223 0.015 0.000 2.410 378 L HA 0.131 4.487 4.340 0.028 0.000 0.273 378 L C 0.684 177.563 176.870 0.015 0.000 1.144 378 L CA 0.080 54.927 54.840 0.012 0.000 0.863 378 L CB 0.494 42.555 42.059 0.003 0.000 1.140 378 L HN 0.186 nan 8.230 nan 0.000 0.463 379 T N -0.203 114.360 114.554 0.016 0.000 2.883 379 T HA 0.447 4.813 4.350 0.028 0.000 0.284 379 T C -2.221 172.484 174.700 0.009 0.000 1.041 379 T CA -1.899 60.209 62.100 0.014 0.000 1.007 379 T CB 1.906 70.785 68.868 0.018 0.000 1.220 379 T HN 0.170 nan 8.240 nan 0.000 0.552 380 P HA 0.049 nan 4.420 nan 0.000 0.225 380 P C 0.760 178.063 177.300 0.006 0.000 1.148 380 P CA 0.850 63.950 63.100 -0.000 0.000 0.779 380 P CB -0.044 31.654 31.700 -0.005 0.000 0.780 381 N N -1.605 117.103 118.700 0.014 0.000 2.251 381 N HA 0.032 4.788 4.740 0.028 0.000 0.217 381 N C -0.496 175.037 175.510 0.037 0.000 1.124 381 N CA 0.147 53.211 53.050 0.023 0.000 0.843 381 N CB -0.102 38.398 38.487 0.021 0.000 1.024 381 N HN -0.107 nan 8.380 nan 0.000 0.501 382 T N -0.488 114.084 114.554 0.031 0.000 2.902 382 T HA 0.437 4.804 4.350 0.028 0.000 0.283 382 T C -0.411 174.304 174.700 0.025 0.000 1.009 382 T CA -0.246 61.874 62.100 0.033 0.000 1.051 382 T CB 1.660 70.541 68.868 0.023 0.000 0.999 382 T HN -0.088 nan 8.240 nan 0.000 0.474 383 T N 2.075 116.637 114.554 0.013 0.000 2.848 383 T HA 0.504 4.871 4.350 0.028 0.000 0.285 383 T C -0.584 174.047 174.700 -0.116 0.000 0.995 383 T CA -0.511 61.548 62.100 -0.068 0.000 0.970 383 T CB 1.275 70.055 68.868 -0.146 0.000 0.976 383 T HN 0.329 nan 8.240 nan 0.000 0.441 384 V N 4.922 124.752 119.914 -0.139 0.000 2.370 384 V HA 0.430 4.567 4.120 0.028 0.000 0.283 384 V C -0.229 175.760 176.094 -0.174 0.000 1.023 384 V CA -0.913 61.314 62.300 -0.122 0.000 0.857 384 V CB 1.265 33.027 31.823 -0.101 0.000 0.985 384 V HN 0.725 nan 8.190 nan 0.000 0.443 385 I N 4.604 125.090 120.570 -0.139 0.000 2.297 385 I HA 0.499 4.686 4.170 0.028 0.000 0.291 385 I C 0.550 176.684 176.117 0.028 0.000 1.033 385 I CA -0.182 61.053 61.300 -0.108 0.000 1.253 385 I CB 1.110 38.981 38.000 -0.213 0.000 1.396 385 I HN 0.671 nan 8.210 nan 0.000 0.476 386 A N 5.832 128.730 122.820 0.131 0.000 2.256 386 A HA 0.491 4.827 4.320 0.028 0.000 0.317 386 A C 0.104 178.001 177.584 0.522 0.000 1.318 386 A CA -0.569 51.605 52.037 0.229 0.000 0.894 386 A CB 0.503 19.544 19.000 0.070 0.000 1.165 386 A HN 0.650 nan 8.150 nan 0.000 0.525 387 E N 1.866 122.303 120.200 0.396 0.000 2.383 387 E HA 0.283 4.649 4.350 0.028 0.000 0.264 387 E C 0.135 176.813 176.600 0.130 0.000 1.050 387 E CA 0.243 56.869 56.400 0.377 0.000 0.896 387 E CB 0.457 30.281 29.700 0.207 0.000 0.982 387 E HN 0.552 nan 8.360 nan 0.000 0.424 388 T N 2.957 117.469 114.554 -0.069 0.000 2.866 388 T HA 0.450 4.816 4.350 0.028 0.000 0.293 388 T C 0.272 174.592 174.700 -0.633 0.000 1.005 388 T CA 0.943 62.520 62.100 -0.871 0.000 1.162 388 T CB -0.190 68.368 68.868 -0.517 0.000 0.968 388 T HN 0.708 nan 8.240 nan 0.000 0.530 389 G N 3.123 111.437 108.800 -0.810 0.000 2.320 389 G HA2 -0.013 3.963 3.960 0.028 0.000 0.274 389 G HA3 -0.013 3.963 3.960 0.028 0.000 0.274 389 G C 0.164 175.014 174.900 -0.084 0.000 1.324 389 G CA -0.150 44.768 45.100 -0.304 0.000 0.957 389 G HN 0.493 nan 8.290 nan 0.000 0.481 390 D N -0.133 120.304 120.400 0.062 0.000 2.310 390 D HA 0.038 4.694 4.640 0.028 0.000 0.212 390 D C 2.438 178.883 176.300 0.241 0.000 0.965 390 D CA 1.759 55.885 54.000 0.211 0.000 0.879 390 D CB 0.008 40.875 40.800 0.112 0.000 0.921 390 D HN 0.249 nan 8.370 nan 0.000 0.510 391 S N -0.375 115.415 115.700 0.150 0.000 2.419 391 S HA -0.147 4.339 4.470 0.028 0.000 0.235 391 S C 1.401 176.190 174.600 0.315 0.000 1.019 391 S CA 0.460 58.769 58.200 0.182 0.000 0.982 391 S CB -0.244 63.041 63.200 0.142 0.000 0.789 391 S HN 0.453 nan 8.310 nan 0.000 0.490 392 W N 1.358 122.709 121.300 0.084 0.000 2.317 392 W HA -0.090 4.585 4.660 0.026 0.000 0.318 392 W C 1.832 178.290 176.519 -0.102 0.000 1.227 392 W CA 0.548 57.858 57.345 -0.058 0.000 1.269 392 W CB -1.433 27.715 29.460 -0.520 0.000 1.155 392 W HN 0.344 nan 8.180 nan 0.000 0.484 393 F N 0.126 120.267 119.950 0.318 0.000 2.206 393 F HA -0.149 4.394 4.527 0.028 0.000 0.298 393 F C 2.223 178.124 175.800 0.168 0.000 1.090 393 F CA 1.212 59.333 58.000 0.200 0.000 1.323 393 F CB -1.155 37.879 39.000 0.057 0.000 1.028 393 F HN -0.166 nan 8.300 nan 0.000 0.492 394 N N 0.615 119.495 118.700 0.299 0.000 2.084 394 N HA -0.130 4.626 4.740 0.028 0.000 0.190 394 N C 2.094 177.693 175.510 0.149 0.000 1.030 394 N CA 1.455 54.610 53.050 0.176 0.000 0.849 394 N CB -0.732 37.822 38.487 0.112 0.000 1.012 394 N HN 0.258 nan 8.380 nan 0.000 0.423 395 A N 0.789 123.705 122.820 0.160 0.000 1.933 395 A HA -0.189 4.148 4.320 0.028 0.000 0.218 395 A C 2.191 179.865 177.584 0.150 0.000 1.175 395 A CA 1.558 53.657 52.037 0.103 0.000 0.628 395 A CB -0.631 18.393 19.000 0.039 0.000 0.814 395 A HN 0.271 nan 8.150 nan 0.000 0.444 396 Q N 0.003 119.954 119.800 0.252 0.000 2.226 396 Q HA -0.090 4.267 4.340 0.028 0.000 0.204 396 Q C 1.919 178.118 176.000 0.332 0.000 0.975 396 Q CA 1.623 57.590 55.803 0.273 0.000 0.866 396 Q CB -0.258 28.655 28.738 0.293 0.000 0.915 396 Q HN 0.673 nan 8.270 nan 0.000 0.440 397 R N -1.019 119.648 120.500 0.279 0.000 2.299 397 R HA 0.161 4.517 4.340 0.028 0.000 0.197 397 R C 0.045 176.454 176.300 0.182 0.000 0.971 397 R CA 0.020 56.257 56.100 0.228 0.000 1.030 397 R CB 0.069 30.439 30.300 0.118 0.000 0.932 397 R HN 0.288 nan 8.270 nan 0.000 0.477 398 M N 1.328 121.024 119.600 0.161 0.000 2.185 398 M HA 0.118 4.615 4.480 0.028 0.000 0.357 398 M C 0.043 176.427 176.300 0.140 0.000 1.260 398 M CA -0.387 54.977 55.300 0.106 0.000 1.124 398 M CB 1.134 33.762 32.600 0.048 0.000 1.600 398 M HN -0.339 nan 8.290 nan 0.000 0.467 399 K N 3.947 124.420 120.400 0.122 0.000 2.339 399 K HA 0.381 4.718 4.320 0.028 0.000 0.286 399 K C -1.402 175.242 176.600 0.073 0.000 1.050 399 K CA 0.132 56.498 56.287 0.132 0.000 0.956 399 K CB 0.302 32.877 32.500 0.126 0.000 0.990 399 K HN 0.626 nan 8.250 nan 0.000 0.475 400 L N 7.898 129.153 121.223 0.053 0.000 2.272 400 L HA 0.436 4.793 4.340 0.028 0.000 0.289 400 L C -1.913 174.954 176.870 -0.005 0.000 1.032 400 L CA -2.347 52.497 54.840 0.007 0.000 0.810 400 L CB 1.427 43.471 42.059 -0.025 0.000 1.205 400 L HN 0.625 nan 8.230 nan 0.000 0.422 401 P HA 0.053 nan 4.420 nan 0.000 0.271 401 P C -0.767 176.515 177.300 -0.030 0.000 1.216 401 P CA -0.429 62.666 63.100 -0.009 0.000 0.776 401 P CB 0.460 32.159 31.700 -0.001 0.000 0.881 402 N N 1.093 119.768 118.700 -0.042 0.000 2.412 402 N HA 0.241 4.997 4.740 0.028 0.000 0.258 402 N C 1.643 177.124 175.510 -0.047 0.000 1.236 402 N CA 1.882 54.893 53.050 -0.066 0.000 0.882 402 N CB -0.304 38.137 38.487 -0.078 0.000 1.066 402 N HN 0.758 nan 8.380 nan 0.000 0.465 403 G N 0.208 108.979 108.800 -0.049 0.000 2.279 403 G HA2 -0.203 3.773 3.960 0.028 0.000 0.223 403 G HA3 -0.203 3.773 3.960 0.028 0.000 0.223 403 G C 0.243 175.136 174.900 -0.012 0.000 1.015 403 G CA 0.084 45.167 45.100 -0.029 0.000 0.621 403 G HN 0.902 nan 8.290 nan 0.000 0.506 404 A N 1.179 123.989 122.820 -0.016 0.000 2.462 404 A HA 0.667 5.003 4.320 0.028 0.000 0.243 404 A C 0.625 178.203 177.584 -0.011 0.000 1.076 404 A CA 0.416 52.447 52.037 -0.009 0.000 0.773 404 A CB 0.306 19.298 19.000 -0.014 0.000 1.010 404 A HN 0.427 nan 8.150 nan 0.000 0.493 405 R N 0.987 121.484 120.500 -0.005 0.000 2.778 405 R HA 0.647 5.003 4.340 0.028 0.000 0.277 405 R C -1.312 174.941 176.300 -0.079 0.000 0.977 405 R CA -0.778 55.318 56.100 -0.006 0.000 0.950 405 R CB 1.593 31.923 30.300 0.050 0.000 1.165 405 R HN 0.421 nan 8.270 nan 0.000 0.474 406 V N 2.223 122.066 119.914 -0.120 0.000 2.540 406 V HA 0.310 4.447 4.120 0.028 0.000 0.302 406 V C -0.304 175.644 176.094 -0.243 0.000 1.035 406 V CA -0.802 61.342 62.300 -0.259 0.000 0.873 406 V CB 2.186 33.764 31.823 -0.407 0.000 0.992 406 V HN 0.520 nan 8.190 nan 0.000 0.428 407 E N 3.373 123.438 120.200 -0.225 0.000 2.133 407 E HA 0.484 4.851 4.350 0.028 0.000 0.274 407 E C -1.582 175.046 176.600 0.046 0.000 0.930 407 E CA -0.409 55.977 56.400 -0.023 0.000 0.770 407 E CB 2.028 31.762 29.700 0.057 0.000 1.104 407 E HN 0.518 nan 8.360 nan 0.000 0.403 408 Y N 0.508 120.820 120.300 0.019 0.000 2.468 408 Y HA 0.216 4.783 4.550 0.027 0.000 0.342 408 Y C 0.693 176.364 175.900 -0.383 0.000 1.021 408 Y CA -0.900 57.107 58.100 -0.155 0.000 1.079 408 Y CB 1.720 39.968 38.460 -0.354 0.000 1.226 408 Y HN 0.400 nan 8.280 nan 0.000 0.460 409 E N 3.841 123.760 120.200 -0.467 0.000 3.312 409 E HA 0.191 4.558 4.350 0.028 0.000 0.215 409 E C 0.159 176.646 176.600 -0.189 0.000 1.160 409 E CA 0.050 56.075 56.400 -0.625 0.000 1.267 409 E CB 0.148 28.894 29.700 -1.590 0.000 1.361 409 E HN 0.853 nan 8.360 nan 0.000 0.433 410 M N 0.524 119.967 119.600 -0.261 0.000 2.419 410 M HA -0.102 4.394 4.480 0.028 0.000 0.264 410 M C 1.978 178.220 176.300 -0.096 0.000 1.082 410 M CA 1.010 56.094 55.300 -0.358 0.000 1.119 410 M CB 0.228 32.288 32.600 -0.900 0.000 1.398 410 M HN 0.199 nan 8.290 nan 0.000 0.453 411 Q N 0.070 119.846 119.800 -0.039 0.000 2.061 411 Q HA -0.119 4.238 4.340 0.028 0.000 0.195 411 Q C 1.829 177.941 176.000 0.186 0.000 0.967 411 Q CA 1.598 57.433 55.803 0.052 0.000 0.829 411 Q CB -0.379 28.396 28.738 0.062 0.000 0.900 411 Q HN 0.619 nan 8.270 nan 0.000 0.450 412 W N 0.483 121.777 121.300 -0.011 0.000 2.413 412 W HA 0.052 4.724 4.660 0.020 0.000 0.315 412 W C 0.568 177.137 176.519 0.083 0.000 1.186 412 W CA 1.559 58.933 57.345 0.049 0.000 1.326 412 W CB -0.096 29.413 29.460 0.082 0.000 1.153 412 W HN 0.403 nan 8.180 nan 0.000 0.489 413 G N 1.093 110.029 108.800 0.227 0.000 2.272 413 G HA2 -0.322 3.655 3.960 0.028 0.000 0.280 413 G HA3 -0.322 3.655 3.960 0.028 0.000 0.280 413 G C -0.203 174.739 174.900 0.071 0.000 1.067 413 G CA 0.313 45.528 45.100 0.192 0.000 0.902 413 G HN 0.573 nan 8.290 nan 0.000 0.500 414 H N 0.961 120.053 119.070 0.036 0.000 3.004 414 H HA 0.372 4.943 4.556 0.026 0.000 0.267 414 H C 1.433 176.800 175.328 0.065 0.000 1.165 414 H CA -0.235 55.853 56.048 0.067 0.000 1.450 414 H CB -0.146 29.827 29.762 0.352 0.000 1.488 414 H HN 0.659 nan 8.280 nan 0.000 0.478 415 I N 1.306 121.892 120.570 0.026 0.000 2.775 415 I HA 0.197 4.383 4.170 0.028 0.000 0.290 415 I C 1.205 177.470 176.117 0.246 0.000 1.203 415 I CA 0.938 62.279 61.300 0.069 0.000 1.433 415 I CB 0.503 38.448 38.000 -0.093 0.000 1.354 415 I HN 0.726 nan 8.210 nan 0.000 0.579 416 G N 4.691 113.623 108.800 0.219 0.000 2.213 416 G HA2 -0.332 3.644 3.960 0.028 0.000 0.236 416 G HA3 -0.332 3.644 3.960 0.028 0.000 0.236 416 G C 0.381 175.341 174.900 0.101 0.000 0.991 416 G CA 0.426 45.644 45.100 0.195 0.000 0.629 416 G HN 1.107 nan 8.290 nan 0.000 0.517 417 W N 2.746 123.914 121.300 -0.220 0.000 2.305 417 W HA -0.174 4.502 4.660 0.027 0.000 0.308 417 W C 2.556 178.909 176.519 -0.276 0.000 1.226 417 W CA 3.577 60.503 57.345 -0.698 0.000 1.253 417 W CB -0.592 28.441 29.460 -0.713 0.000 1.146 417 W HN 0.729 nan 8.180 nan 0.000 0.507 418 S N 0.023 115.561 115.700 -0.271 0.000 2.400 418 S HA -0.229 4.258 4.470 0.028 0.000 0.232 418 S C 1.667 176.035 174.600 -0.387 0.000 1.025 418 S CA 1.791 59.630 58.200 -0.603 0.000 0.993 418 S CB -1.070 62.083 63.200 -0.079 0.000 0.808 418 S HN 0.217 nan 8.310 nan 0.000 0.478 419 V N 3.471 123.287 119.914 -0.163 0.000 2.255 419 V HA -0.022 4.114 4.120 0.028 0.000 0.243 419 V C -0.117 175.942 176.094 -0.057 0.000 1.038 419 V CA 1.734 64.003 62.300 -0.052 0.000 1.008 419 V CB -1.613 30.206 31.823 -0.007 0.000 0.645 419 V HN 0.419 nan 8.190 nan 0.000 0.449 420 P HA -0.115 nan 4.420 nan 0.000 0.217 420 P C 1.627 178.892 177.300 -0.058 0.000 1.151 420 P CA 2.117 65.234 63.100 0.028 0.000 0.828 420 P CB -0.086 31.669 31.700 0.092 0.000 0.788 421 A N 0.691 123.310 122.820 -0.335 0.000 1.902 421 A HA -0.078 4.259 4.320 0.028 0.000 0.217 421 A C 2.492 179.923 177.584 -0.255 0.000 1.181 421 A CA 2.227 53.999 52.037 -0.441 0.000 0.623 421 A CB -1.555 16.719 19.000 -1.209 0.000 0.818 421 A HN 0.224 nan 8.150 nan 0.000 0.443 422 A N -1.029 121.638 122.820 -0.255 0.000 1.933 422 A HA -0.016 4.321 4.320 0.028 0.000 0.218 422 A C 2.016 179.648 177.584 0.080 0.000 1.175 422 A CA 1.623 53.612 52.037 -0.080 0.000 0.628 422 A CB -0.706 18.250 19.000 -0.073 0.000 0.814 422 A HN 0.744 nan 8.150 nan 0.000 0.444 423 F N 1.294 121.220 119.950 -0.039 0.000 2.075 423 F HA -0.039 4.504 4.527 0.027 0.000 0.297 423 F C 2.264 178.105 175.800 0.068 0.000 1.113 423 F CA 1.683 59.691 58.000 0.014 0.000 1.218 423 F CB -0.931 38.065 39.000 -0.008 0.000 0.984 423 F HN 0.165 nan 8.300 nan 0.000 0.472 424 G N -1.445 107.207 108.800 -0.246 0.000 2.422 424 G HA2 -0.334 3.643 3.960 0.028 0.000 0.218 424 G HA3 -0.334 3.643 3.960 0.028 0.000 0.218 424 G C 1.628 176.544 174.900 0.027 0.000 1.146 424 G CA 0.884 45.829 45.100 -0.259 0.000 0.769 424 G HN 0.521 nan 8.290 nan 0.000 0.547 425 Y N 1.861 122.110 120.300 -0.085 0.000 2.145 425 Y HA 0.021 4.587 4.550 0.027 0.000 0.286 425 Y C 2.930 178.779 175.900 -0.085 0.000 1.145 425 Y CA 1.525 59.581 58.100 -0.073 0.000 1.148 425 Y CB -0.266 38.154 38.460 -0.066 0.000 0.981 425 Y HN 0.236 nan 8.280 nan 0.000 0.507 426 A N -0.956 121.945 122.820 0.135 0.000 1.969 426 A HA -0.118 4.219 4.320 0.028 0.000 0.218 426 A C 2.286 179.824 177.584 -0.076 0.000 1.169 426 A CA 1.698 53.772 52.037 0.060 0.000 0.635 426 A CB -1.205 17.855 19.000 0.100 0.000 0.810 426 A HN 0.345 nan 8.150 nan 0.000 0.445 427 V N -0.243 119.566 119.914 -0.175 0.000 2.343 427 V HA -0.169 3.968 4.120 0.028 0.000 0.247 427 V C 2.763 178.705 176.094 -0.252 0.000 1.051 427 V CA 1.984 64.114 62.300 -0.284 0.000 1.036 427 V CB -1.243 30.313 31.823 -0.445 0.000 0.654 427 V HN 0.601 nan 8.190 nan 0.000 0.451 428 G N -0.765 107.912 108.800 -0.205 0.000 2.421 428 G HA2 0.116 4.092 3.960 0.028 0.000 0.217 428 G HA3 0.116 4.092 3.960 0.028 0.000 0.217 428 G C 0.774 175.449 174.900 -0.374 0.000 1.143 428 G CA 0.778 45.607 45.100 -0.452 0.000 0.784 428 G HN 0.692 nan 8.290 nan 0.000 0.541 429 A N 0.474 123.082 122.820 -0.354 0.000 3.258 429 A HA 0.629 4.966 4.320 0.028 0.000 0.318 429 A C -1.328 176.198 177.584 -0.096 0.000 0.990 429 A CA -0.789 51.091 52.037 -0.261 0.000 0.885 429 A CB 1.089 19.834 19.000 -0.426 0.000 1.090 429 A HN 0.108 nan 8.150 nan 0.000 0.479 430 P HA -0.151 nan 4.420 nan 0.000 0.225 430 P C 1.145 178.451 177.300 0.009 0.000 1.156 430 P CA 1.071 64.166 63.100 -0.009 0.000 0.787 430 P CB 0.288 31.987 31.700 -0.003 0.000 0.802 431 E N 1.096 121.296 120.200 -0.001 0.000 2.204 431 E HA -0.127 4.240 4.350 0.028 0.000 0.194 431 E C 0.684 177.297 176.600 0.022 0.000 0.989 431 E CA 0.597 57.001 56.400 0.007 0.000 0.824 431 E CB -0.472 29.225 29.700 -0.005 0.000 0.756 431 E HN 0.290 nan 8.360 nan 0.000 0.477 432 R N 0.920 121.442 120.500 0.036 0.000 2.560 432 R HA 0.285 4.642 4.340 0.028 0.000 0.270 432 R C 0.489 176.831 176.300 0.070 0.000 1.074 432 R CA -0.631 55.508 56.100 0.064 0.000 1.140 432 R CB 0.744 31.114 30.300 0.116 0.000 1.073 432 R HN 0.004 nan 8.270 nan 0.000 0.527 433 R N 2.263 122.802 120.500 0.065 0.000 2.309 433 R HA 0.029 4.386 4.340 0.028 0.000 0.331 433 R C -0.915 175.429 176.300 0.073 0.000 1.116 433 R CA -0.105 56.033 56.100 0.064 0.000 0.970 433 R CB 0.103 30.436 30.300 0.055 0.000 1.024 433 R HN 0.469 nan 8.270 nan 0.000 0.472 434 N N 6.119 124.866 118.700 0.080 0.000 2.439 434 N HA 0.230 4.986 4.740 0.028 0.000 0.249 434 N C -0.638 174.904 175.510 0.055 0.000 1.003 434 N CA -0.185 52.908 53.050 0.070 0.000 0.942 434 N CB 1.367 39.923 38.487 0.114 0.000 1.115 434 N HN 0.521 nan 8.380 nan 0.000 0.505 435 I N 2.354 122.950 120.570 0.044 0.000 2.354 435 I HA 0.251 4.437 4.170 0.028 0.000 0.292 435 I C -0.383 175.774 176.117 0.066 0.000 0.989 435 I CA -0.985 60.375 61.300 0.099 0.000 1.188 435 I CB 1.656 39.751 38.000 0.158 0.000 1.342 435 I HN 0.167 nan 8.210 nan 0.000 0.457 436 L N 7.965 129.245 121.223 0.094 0.000 2.305 436 L HA 0.543 4.899 4.340 0.028 0.000 0.284 436 L C -0.844 176.114 176.870 0.147 0.000 1.013 436 L CA -0.148 54.733 54.840 0.068 0.000 0.819 436 L CB 1.216 43.301 42.059 0.043 0.000 1.227 436 L HN 0.542 nan 8.230 nan 0.000 0.417 437 M N 6.211 125.887 119.600 0.127 0.000 2.066 437 M HA 0.473 4.969 4.480 0.028 0.000 0.340 437 M C -1.226 175.140 176.300 0.109 0.000 1.053 437 M CA -0.526 54.859 55.300 0.141 0.000 0.983 437 M CB 1.634 34.294 32.600 0.100 0.000 1.520 437 M HN 0.509 nan 8.290 nan 0.000 0.428 438 V N 3.682 123.644 119.914 0.080 0.000 2.686 438 V HA 0.798 4.935 4.120 0.028 0.000 0.306 438 V C -0.010 176.080 176.094 -0.007 0.000 1.065 438 V CA -0.317 62.024 62.300 0.068 0.000 0.894 438 V CB 2.076 33.973 31.823 0.124 0.000 1.004 438 V HN 0.909 nan 8.190 nan 0.000 0.424 439 G N 3.775 112.576 108.800 0.001 0.000 2.606 439 G HA2 0.277 4.253 3.960 0.028 0.000 0.252 439 G HA3 0.277 4.253 3.960 0.028 0.000 0.252 439 G C 0.665 175.510 174.900 -0.093 0.000 1.206 439 G CA 0.420 45.489 45.100 -0.050 0.000 0.861 439 G HN 0.936 nan 8.290 nan 0.000 0.561 440 D N 0.335 120.619 120.400 -0.194 0.000 2.117 440 D HA -0.114 4.543 4.640 0.028 0.000 0.197 440 D C 2.243 178.510 176.300 -0.056 0.000 0.987 440 D CA 1.452 55.265 54.000 -0.311 0.000 0.829 440 D CB -1.031 39.565 40.800 -0.340 0.000 0.961 440 D HN 0.479 nan 8.370 nan 0.000 0.460 441 G N 0.366 109.206 108.800 0.066 0.000 2.421 441 G HA2 -0.264 3.713 3.960 0.028 0.000 0.216 441 G HA3 -0.264 3.713 3.960 0.028 0.000 0.216 441 G C 1.874 176.892 174.900 0.196 0.000 1.171 441 G CA 1.354 46.611 45.100 0.263 0.000 0.775 441 G HN 0.371 nan 8.290 nan 0.000 0.543 442 S N 0.386 116.157 115.700 0.118 0.000 2.368 442 S HA -0.099 4.388 4.470 0.028 0.000 0.225 442 S C 1.909 176.598 174.600 0.148 0.000 1.030 442 S CA 1.058 59.319 58.200 0.101 0.000 0.999 442 S CB -0.405 62.847 63.200 0.086 0.000 0.844 442 S HN 0.365 nan 8.310 nan 0.000 0.459 443 F N 2.571 122.514 119.950 -0.011 0.000 2.120 443 F HA -0.184 4.360 4.527 0.028 0.000 0.300 443 F C 2.373 178.211 175.800 0.062 0.000 1.095 443 F CA 1.554 59.562 58.000 0.014 0.000 1.249 443 F CB -0.474 38.491 39.000 -0.060 0.000 0.995 443 F HN 0.206 nan 8.300 nan 0.000 0.480 444 Q N -0.342 119.470 119.800 0.021 0.000 2.364 444 Q HA -0.174 4.183 4.340 0.028 0.000 0.209 444 Q C 2.043 178.113 176.000 0.117 0.000 0.977 444 Q CA 1.134 56.896 55.803 -0.068 0.000 0.885 444 Q CB -0.232 28.358 28.738 -0.246 0.000 0.941 444 Q HN 0.419 nan 8.270 nan 0.000 0.464 445 L N -0.360 120.929 121.223 0.110 0.000 2.156 445 L HA -0.080 4.277 4.340 0.028 0.000 0.208 445 L C 1.925 178.882 176.870 0.145 0.000 1.095 445 L CA 1.650 56.585 54.840 0.158 0.000 0.770 445 L CB 0.071 42.249 42.059 0.198 0.000 0.914 445 L HN 0.251 nan 8.230 nan 0.000 0.439 446 T N -5.870 108.721 114.554 0.062 0.000 3.332 446 T HA 0.361 4.728 4.350 0.028 0.000 0.304 446 T C 1.391 176.018 174.700 -0.122 0.000 0.971 446 T CA 0.222 62.336 62.100 0.024 0.000 0.954 446 T CB 0.135 69.040 68.868 0.061 0.000 1.175 446 T HN 0.037 nan 8.240 nan 0.000 0.519 447 A N 2.607 125.278 122.820 -0.249 0.000 2.024 447 A HA -0.171 4.166 4.320 0.028 0.000 0.220 447 A C 2.479 179.989 177.584 -0.123 0.000 1.164 447 A CA 1.665 53.389 52.037 -0.521 0.000 0.643 447 A CB -0.576 18.166 19.000 -0.430 0.000 0.806 447 A HN 0.704 nan 8.150 nan 0.000 0.451 448 Q N -0.353 119.425 119.800 -0.036 0.000 2.297 448 Q HA -0.218 4.138 4.340 0.028 0.000 0.208 448 Q C 1.198 176.961 176.000 -0.395 0.000 0.981 448 Q CA 1.808 57.504 55.803 -0.180 0.000 0.876 448 Q CB -0.453 28.237 28.738 -0.079 0.000 0.921 448 Q HN 0.591 nan 8.270 nan 0.000 0.446 449 E N 0.799 120.835 120.200 -0.274 0.000 2.418 449 E HA -0.015 4.352 4.350 0.028 0.000 0.197 449 E C 1.894 178.263 176.600 -0.384 0.000 1.026 449 E CA 0.331 56.523 56.400 -0.346 0.000 0.862 449 E CB -0.036 29.532 29.700 -0.220 0.000 0.799 449 E HN 0.226 nan 8.360 nan 0.000 0.518 450 V N 0.483 120.247 119.914 -0.250 0.000 2.469 450 V HA -0.322 3.814 4.120 0.028 0.000 0.251 450 V C 2.253 178.164 176.094 -0.306 0.000 1.064 450 V CA 1.760 63.991 62.300 -0.115 0.000 1.066 450 V CB -0.881 31.091 31.823 0.247 0.000 0.667 450 V HN 0.385 nan 8.190 nan 0.000 0.461 451 A N -0.612 121.742 122.820 -0.776 0.000 1.978 451 A HA -0.239 4.097 4.320 0.028 0.000 0.220 451 A C 2.198 179.567 177.584 -0.358 0.000 1.170 451 A CA 1.578 53.220 52.037 -0.658 0.000 0.636 451 A CB -0.362 18.093 19.000 -0.908 0.000 0.810 451 A HN 0.555 nan 8.150 nan 0.000 0.448 452 Q N -0.633 118.880 119.800 -0.479 0.000 2.123 452 Q HA -0.065 4.292 4.340 0.028 0.000 0.199 452 Q C 2.121 177.957 176.000 -0.274 0.000 0.966 452 Q CA 1.427 56.923 55.803 -0.512 0.000 0.845 452 Q CB -0.523 27.536 28.738 -1.131 0.000 0.907 452 Q HN 0.797 nan 8.270 nan 0.000 0.439 453 M N -0.008 119.471 119.600 -0.202 0.000 2.108 453 M HA -0.161 4.335 4.480 0.028 0.000 0.261 453 M C 2.265 178.617 176.300 0.088 0.000 1.066 453 M CA 1.204 56.574 55.300 0.116 0.000 1.107 453 M CB -0.453 32.228 32.600 0.134 0.000 1.356 453 M HN -0.032 nan 8.290 nan 0.000 0.406 454 V N 0.157 120.091 119.914 0.033 0.000 2.287 454 V HA -0.295 3.842 4.120 0.028 0.000 0.248 454 V C 2.409 178.536 176.094 0.056 0.000 1.053 454 V CA 2.077 64.413 62.300 0.060 0.000 1.027 454 V CB -0.901 30.967 31.823 0.076 0.000 0.646 454 V HN 0.477 nan 8.190 nan 0.000 0.447 455 R N -0.085 120.433 120.500 0.030 0.000 2.091 455 R HA -0.105 4.251 4.340 0.028 0.000 0.238 455 R C 1.912 178.259 176.300 0.079 0.000 1.136 455 R CA 1.577 57.705 56.100 0.046 0.000 0.959 455 R CB -0.157 30.157 30.300 0.023 0.000 0.856 455 R HN 0.466 nan 8.270 nan 0.000 0.437 456 L N 0.706 121.998 121.223 0.115 0.000 2.628 456 L HA 0.163 4.519 4.340 0.028 0.000 0.229 456 L C 0.048 176.982 176.870 0.106 0.000 1.137 456 L CA 0.137 55.054 54.840 0.127 0.000 0.909 456 L CB 0.078 42.254 42.059 0.194 0.000 1.137 456 L HN 0.185 nan 8.230 nan 0.000 0.470 457 K N 0.843 121.301 120.400 0.095 0.000 3.125 457 K HA -0.156 4.180 4.320 0.028 0.000 0.268 457 K C -0.478 176.171 176.600 0.082 0.000 1.078 457 K CA 0.398 56.732 56.287 0.079 0.000 0.775 457 K CB -1.847 30.691 32.500 0.063 0.000 1.253 457 K HN 0.310 nan 8.250 nan 0.000 0.486 458 L N 1.513 122.799 121.223 0.105 0.000 2.265 458 L HA 0.256 4.613 4.340 0.028 0.000 0.288 458 L C -1.389 175.534 176.870 0.089 0.000 1.058 458 L CA -1.947 52.954 54.840 0.102 0.000 0.809 458 L CB 0.483 42.629 42.059 0.145 0.000 1.179 458 L HN -0.103 nan 8.230 nan 0.000 0.429 459 P HA 0.081 nan 4.420 nan 0.000 0.220 459 P C -0.168 177.164 177.300 0.053 0.000 1.778 459 P CA -0.123 63.010 63.100 0.056 0.000 0.912 459 P CB 0.071 31.798 31.700 0.046 0.000 1.861 460 V N 2.162 122.115 119.914 0.065 0.000 2.521 460 V HA 0.065 4.202 4.120 0.028 0.000 0.286 460 V C 1.132 177.235 176.094 0.015 0.000 1.034 460 V CA -0.016 62.319 62.300 0.058 0.000 1.045 460 V CB 0.514 32.388 31.823 0.085 0.000 0.974 460 V HN 0.197 nan 8.190 nan 0.000 0.480 461 I N 6.356 126.920 120.570 -0.009 0.000 2.297 461 I HA 0.360 4.547 4.170 0.028 0.000 0.291 461 I C -0.134 175.882 176.117 -0.169 0.000 1.033 461 I CA -0.007 61.223 61.300 -0.116 0.000 1.253 461 I CB 0.688 38.633 38.000 -0.091 0.000 1.396 461 I HN 0.447 nan 8.210 nan 0.000 0.476 462 I N 6.597 127.023 120.570 -0.240 0.000 2.312 462 I HA 0.249 4.436 4.170 0.028 0.000 0.290 462 I C -0.639 175.258 176.117 -0.366 0.000 1.008 462 I CA -0.403 60.789 61.300 -0.180 0.000 1.226 462 I CB 0.606 38.566 38.000 -0.066 0.000 1.371 462 I HN 0.362 nan 8.210 nan 0.000 0.468 463 F N 6.752 126.676 119.950 -0.043 0.000 2.368 463 F HA 0.232 4.775 4.527 0.027 0.000 0.362 463 F C 0.191 175.913 175.800 -0.131 0.000 1.137 463 F CA -0.466 57.493 58.000 -0.068 0.000 1.161 463 F CB 0.667 39.645 39.000 -0.038 0.000 1.265 463 F HN 0.318 nan 8.300 nan 0.000 0.530 464 L N 6.111 127.261 121.223 -0.123 0.000 2.278 464 L HA 0.342 4.699 4.340 0.028 0.000 0.287 464 L C -0.526 176.192 176.870 -0.253 0.000 1.072 464 L CA -0.300 54.355 54.840 -0.307 0.000 0.819 464 L CB 0.365 42.084 42.059 -0.566 0.000 1.176 464 L HN 0.345 nan 8.230 nan 0.000 0.435 465 I N 5.542 125.988 120.570 -0.206 0.000 2.269 465 I HA 0.123 4.310 4.170 0.028 0.000 0.293 465 I C 0.515 176.492 176.117 -0.234 0.000 1.106 465 I CA -0.233 60.976 61.300 -0.152 0.000 1.248 465 I CB -0.173 37.791 38.000 -0.060 0.000 1.444 465 I HN 0.521 nan 8.210 nan 0.000 0.497 466 N N 6.050 124.564 118.700 -0.310 0.000 2.719 466 N HA 0.047 4.803 4.740 0.028 0.000 0.243 466 N C 0.536 175.968 175.510 -0.129 0.000 1.104 466 N CA -0.120 52.736 53.050 -0.323 0.000 0.981 466 N CB 0.104 38.254 38.487 -0.562 0.000 1.290 466 N HN 0.430 nan 8.380 nan 0.000 0.513 467 N N 2.503 121.181 118.700 -0.036 0.000 2.238 467 N HA -0.018 4.738 4.740 0.028 0.000 0.222 467 N C -0.487 175.104 175.510 0.135 0.000 1.133 467 N CA -0.576 52.502 53.050 0.048 0.000 0.854 467 N CB -0.577 37.927 38.487 0.028 0.000 1.041 467 N HN 0.285 nan 8.380 nan 0.000 0.510 468 Y N 0.605 120.884 120.300 -0.034 0.000 3.001 468 Y HA -0.017 4.550 4.550 0.028 0.000 0.187 468 Y C 0.520 176.384 175.900 -0.059 0.000 1.462 468 Y CA 0.905 58.992 58.100 -0.022 0.000 0.936 468 Y CB -1.277 37.191 38.460 0.014 0.000 1.337 468 Y HN 0.721 nan 8.280 nan 0.000 0.428 469 G N 0.928 109.658 108.800 -0.116 0.000 2.315 469 G HA2 0.103 4.079 3.960 0.028 0.000 0.296 469 G HA3 0.103 4.079 3.960 0.028 0.000 0.296 469 G C -1.463 173.395 174.900 -0.071 0.000 1.289 469 G CA -0.603 44.330 45.100 -0.278 0.000 0.996 469 G HN 0.331 nan 8.290 nan 0.000 0.487 470 Y N 1.908 122.173 120.300 -0.057 0.000 2.714 470 Y HA 0.464 5.032 4.550 0.029 0.000 0.333 470 Y C 2.129 178.017 175.900 -0.019 0.000 1.220 470 Y CA -0.167 57.915 58.100 -0.029 0.000 1.513 470 Y CB 0.067 38.524 38.460 -0.004 0.000 1.435 470 Y HN 0.488 nan 8.280 nan 0.000 0.489 471 T N 1.636 116.257 114.554 0.112 0.000 2.746 471 T HA -0.210 4.157 4.350 0.028 0.000 0.267 471 T C 2.159 176.896 174.700 0.061 0.000 1.039 471 T CA 1.498 63.634 62.100 0.060 0.000 1.142 471 T CB -0.147 68.741 68.868 0.034 0.000 0.866 471 T HN 0.695 nan 8.240 nan 0.000 0.444 472 I N 0.686 121.293 120.570 0.062 0.000 2.208 472 I HA -0.206 3.981 4.170 0.028 0.000 0.245 472 I C 2.456 178.629 176.117 0.093 0.000 1.097 472 I CA 1.686 63.030 61.300 0.072 0.000 1.363 472 I CB -0.033 37.996 38.000 0.048 0.000 1.051 472 I HN 0.150 nan 8.210 nan 0.000 0.413 473 E N 0.036 120.297 120.200 0.102 0.000 2.106 473 E HA -0.156 4.211 4.350 0.028 0.000 0.192 473 E C 2.083 178.766 176.600 0.138 0.000 0.984 473 E CA 1.194 57.673 56.400 0.132 0.000 0.806 473 E CB -0.105 29.700 29.700 0.175 0.000 0.750 473 E HN 0.407 nan 8.360 nan 0.000 0.458 474 V N 0.548 120.527 119.914 0.107 0.000 2.332 474 V HA -0.276 3.861 4.120 0.028 0.000 0.248 474 V C 1.948 178.060 176.094 0.030 0.000 1.055 474 V CA 1.566 63.895 62.300 0.049 0.000 1.038 474 V CB -0.397 31.436 31.823 0.018 0.000 0.651 474 V HN 0.399 nan 8.190 nan 0.000 0.450 475 M N -1.580 118.041 119.600 0.035 0.000 2.618 475 M HA 0.178 4.674 4.480 0.028 0.000 0.240 475 M C 1.677 177.990 176.300 0.022 0.000 1.123 475 M CA 1.125 56.434 55.300 0.014 0.000 1.060 475 M CB -0.577 32.022 32.600 -0.002 0.000 1.535 475 M HN 0.334 nan 8.290 nan 0.000 0.507 476 I N -1.662 118.940 120.570 0.054 0.000 2.726 476 I HA -0.031 4.155 4.170 0.028 0.000 0.243 476 I C 0.436 176.631 176.117 0.130 0.000 1.082 476 I CA 0.452 61.783 61.300 0.052 0.000 1.447 476 I CB 0.326 38.357 38.000 0.051 0.000 1.250 476 I HN 0.222 nan 8.210 nan 0.000 0.453 477 H N 0.212 119.312 119.070 0.050 0.000 3.179 477 H HA 0.285 4.858 4.556 0.028 0.000 0.331 477 H C -1.555 173.855 175.328 0.138 0.000 1.013 477 H CA -0.780 55.313 56.048 0.076 0.000 1.430 477 H CB 0.956 30.764 29.762 0.076 0.000 1.895 477 H HN -0.052 nan 8.280 nan 0.000 0.468 478 D N 2.753 123.007 120.400 -0.243 0.000 2.253 478 D HA 0.649 5.305 4.640 0.028 0.000 0.249 478 D C 0.217 176.342 176.300 -0.292 0.000 1.049 478 D CA 0.767 54.669 54.000 -0.163 0.000 0.929 478 D CB 1.513 42.219 40.800 -0.158 0.000 1.176 478 D HN 0.844 nan 8.370 nan 0.000 0.437 479 G N 1.202 109.723 108.800 -0.466 0.000 2.495 479 G HA2 0.275 4.252 3.960 0.028 0.000 0.294 479 G HA3 0.275 4.252 3.960 0.028 0.000 0.294 479 G C -2.361 172.005 174.900 -0.890 0.000 1.397 479 G CA -0.803 43.759 45.100 -0.896 0.000 0.790 479 G HN 0.293 nan 8.290 nan 0.000 0.486 480 P HA -0.052 nan 4.420 nan 0.000 0.226 480 P C 1.158 178.278 177.300 -0.301 0.000 1.153 480 P CA 1.013 63.882 63.100 -0.386 0.000 0.777 480 P CB -0.161 31.412 31.700 -0.213 0.000 0.794 481 Y N -0.997 119.300 120.300 -0.006 0.000 2.639 481 Y HA 0.101 4.669 4.550 0.029 0.000 0.297 481 Y C 1.525 177.432 175.900 0.012 0.000 1.151 481 Y CA 0.002 58.114 58.100 0.020 0.000 1.335 481 Y CB -2.078 36.425 38.460 0.071 0.000 0.994 481 Y HN -0.112 nan 8.280 nan 0.000 0.548 482 N N 0.162 118.869 118.700 0.011 0.000 2.412 482 N HA -0.036 4.721 4.740 0.028 0.000 0.184 482 N C -0.599 174.695 175.510 -0.361 0.000 1.101 482 N CA 0.223 53.263 53.050 -0.015 0.000 0.881 482 N CB -0.181 38.338 38.487 0.053 0.000 0.969 482 N HN 0.333 nan 8.380 nan 0.000 0.459 483 N N 1.252 119.749 118.700 -0.339 0.000 2.499 483 N HA 0.273 5.030 4.740 0.028 0.000 0.281 483 N C 0.228 175.481 175.510 -0.428 0.000 1.098 483 N CA -0.219 52.578 53.050 -0.421 0.000 0.979 483 N CB 1.585 39.880 38.487 -0.319 0.000 1.121 483 N HN 0.204 nan 8.380 nan 0.000 0.466 484 I N -2.453 117.830 120.570 -0.478 0.000 3.108 484 I HA 0.597 4.784 4.170 0.028 0.000 0.312 484 I C -0.105 175.946 176.117 -0.109 0.000 1.095 484 I CA -1.296 59.828 61.300 -0.293 0.000 1.000 484 I CB 1.811 39.622 38.000 -0.314 0.000 1.229 484 I HN 0.050 nan 8.210 nan 0.000 0.454 485 K N 3.059 123.481 120.400 0.036 0.000 2.349 485 K HA 0.191 4.528 4.320 0.028 0.000 0.288 485 K C -0.452 176.288 176.600 0.233 0.000 1.058 485 K CA 0.174 56.572 56.287 0.185 0.000 0.953 485 K CB 0.315 32.951 32.500 0.226 0.000 0.997 485 K HN 0.701 nan 8.250 nan 0.000 0.477 486 N N 3.279 122.189 118.700 0.350 0.000 2.482 486 N HA 0.240 4.996 4.740 0.028 0.000 0.260 486 N C -1.220 174.436 175.510 0.244 0.000 1.236 486 N CA -0.064 53.142 53.050 0.259 0.000 0.938 486 N CB 0.367 38.942 38.487 0.147 0.000 1.128 486 N HN 0.361 nan 8.380 nan 0.000 0.448 487 W N 0.170 121.270 121.300 -0.333 0.000 2.902 487 W HA 0.243 4.919 4.660 0.027 0.000 0.346 487 W C -0.433 175.748 176.519 -0.563 0.000 1.139 487 W CA -0.887 56.140 57.345 -0.530 0.000 1.139 487 W CB 0.212 29.209 29.460 -0.773 0.000 1.439 487 W HN 0.450 nan 8.180 nan 0.000 0.558 488 D N 0.849 121.198 120.400 -0.085 0.000 2.470 488 D HA 0.061 4.717 4.640 0.028 0.000 0.226 488 D C 0.595 176.877 176.300 -0.030 0.000 1.196 488 D CA 0.026 54.011 54.000 -0.025 0.000 0.979 488 D CB -0.121 40.676 40.800 -0.005 0.000 1.059 488 D HN 0.186 nan 8.370 nan 0.000 0.515 489 Y N 2.362 122.746 120.300 0.139 0.000 2.181 489 Y HA -0.121 4.445 4.550 0.027 0.000 0.288 489 Y C 2.532 178.445 175.900 0.022 0.000 1.146 489 Y CA 1.167 59.323 58.100 0.094 0.000 1.164 489 Y CB -0.577 37.826 38.460 -0.095 0.000 0.982 489 Y HN 0.490 nan 8.280 nan 0.000 0.515 490 A N 0.474 123.388 122.820 0.156 0.000 1.892 490 A HA -0.190 4.146 4.320 0.028 0.000 0.218 490 A C 2.591 180.206 177.584 0.051 0.000 1.188 490 A CA 2.011 54.102 52.037 0.090 0.000 0.631 490 A CB -1.577 17.485 19.000 0.103 0.000 0.822 490 A HN 0.485 nan 8.150 nan 0.000 0.447 491 G N -0.704 108.115 108.800 0.032 0.000 2.470 491 G HA2 -0.091 3.885 3.960 0.028 0.000 0.220 491 G HA3 -0.091 3.885 3.960 0.028 0.000 0.220 491 G C 1.390 176.244 174.900 -0.076 0.000 1.121 491 G CA 1.041 46.130 45.100 -0.017 0.000 0.766 491 G HN 0.480 nan 8.290 nan 0.000 0.553 492 L N 0.429 121.597 121.223 -0.092 0.000 2.131 492 L HA -0.005 4.352 4.340 0.028 0.000 0.210 492 L C 2.631 179.302 176.870 -0.332 0.000 1.092 492 L CA 1.378 56.054 54.840 -0.274 0.000 0.759 492 L CB -0.252 41.708 42.059 -0.165 0.000 0.903 492 L HN 0.100 nan 8.230 nan 0.000 0.435 493 M N -1.077 118.476 119.600 -0.079 0.000 2.117 493 M HA -0.161 4.336 4.480 0.028 0.000 0.262 493 M C 2.098 178.412 176.300 0.023 0.000 1.065 493 M CA 1.392 56.713 55.300 0.035 0.000 1.114 493 M CB -1.283 31.366 32.600 0.082 0.000 1.361 493 M HN 0.233 nan 8.290 nan 0.000 0.408 494 E N 0.210 120.401 120.200 -0.015 0.000 2.150 494 E HA -0.069 4.298 4.350 0.028 0.000 0.193 494 E C 2.389 178.979 176.600 -0.018 0.000 0.985 494 E CA 0.785 57.184 56.400 -0.003 0.000 0.814 494 E CB -0.460 29.234 29.700 -0.011 0.000 0.752 494 E HN 0.308 nan 8.360 nan 0.000 0.466 495 V N 0.921 120.774 119.914 -0.102 0.000 2.295 495 V HA -0.236 3.901 4.120 0.028 0.000 0.246 495 V C 2.044 178.154 176.094 0.026 0.000 1.049 495 V CA 1.551 63.783 62.300 -0.114 0.000 1.024 495 V CB -0.535 31.123 31.823 -0.274 0.000 0.648 495 V HN 0.132 nan 8.190 nan 0.000 0.447 496 F N 0.623 120.591 119.950 0.031 0.000 2.325 496 F HA -0.014 4.530 4.527 0.028 0.000 0.299 496 F C 2.253 178.073 175.800 0.032 0.000 1.090 496 F CA 0.421 58.440 58.000 0.032 0.000 1.392 496 F CB -1.222 37.805 39.000 0.044 0.000 1.053 496 F HN 0.231 nan 8.300 nan 0.000 0.521 497 N N 0.445 119.261 118.700 0.194 0.000 2.058 497 N HA -0.096 4.660 4.740 0.028 0.000 0.191 497 N C 1.906 177.475 175.510 0.098 0.000 1.037 497 N CA 1.586 54.709 53.050 0.123 0.000 0.848 497 N CB -0.858 37.678 38.487 0.082 0.000 1.021 497 N HN 0.281 nan 8.380 nan 0.000 0.422 498 G N 1.091 109.939 108.800 0.079 0.000 2.249 498 G HA2 -0.282 3.695 3.960 0.028 0.000 0.273 498 G HA3 -0.282 3.695 3.960 0.028 0.000 0.273 498 G C -0.367 174.555 174.900 0.036 0.000 1.036 498 G CA -0.064 45.070 45.100 0.058 0.000 0.824 498 G HN 0.293 nan 8.290 nan 0.000 0.504 499 N N 0.419 119.137 118.700 0.030 0.000 2.454 499 N HA 0.386 5.143 4.740 0.028 0.000 0.260 499 N C 1.438 176.948 175.510 -0.000 0.000 1.218 499 N CA 1.658 54.719 53.050 0.020 0.000 0.904 499 N CB 0.957 39.456 38.487 0.020 0.000 1.065 499 N HN 1.374 nan 8.380 nan 0.000 0.462 500 G N 0.187 108.981 108.800 -0.009 0.000 2.194 500 G HA2 -0.191 3.786 3.960 0.028 0.000 0.236 500 G HA3 -0.191 3.786 3.960 0.028 0.000 0.236 500 G C 0.545 175.404 174.900 -0.068 0.000 0.987 500 G CA 0.189 45.270 45.100 -0.032 0.000 0.635 500 G HN 0.866 nan 8.290 nan 0.000 0.520 501 G N -1.017 107.745 108.800 -0.063 0.000 2.773 501 G HA2 0.510 4.486 3.960 0.028 0.000 0.186 501 G HA3 0.510 4.486 3.960 0.028 0.000 0.186 501 G C 0.699 175.524 174.900 -0.125 0.000 1.411 501 G CA 0.199 45.212 45.100 -0.144 0.000 1.054 501 G HN 0.118 nan 8.290 nan 0.000 0.579 502 Y N 0.838 121.147 120.300 0.014 0.000 2.352 502 Y HA 0.080 4.646 4.550 0.028 0.000 0.292 502 Y C 1.377 177.287 175.900 0.016 0.000 1.136 502 Y CA 1.242 59.350 58.100 0.013 0.000 1.227 502 Y CB -0.025 38.442 38.460 0.011 0.000 0.991 502 Y HN 0.602 nan 8.280 nan 0.000 0.545 503 D N -2.303 118.193 120.400 0.159 0.000 3.402 503 D HA 0.539 5.195 4.640 0.028 0.000 0.287 503 D C -0.555 175.789 176.300 0.074 0.000 1.365 503 D CA -0.285 53.778 54.000 0.104 0.000 1.012 503 D CB 0.684 41.542 40.800 0.098 0.000 1.325 503 D HN -0.083 nan 8.370 nan 0.000 0.627 504 S N -2.438 113.302 115.700 0.068 0.000 2.643 504 S HA 0.822 5.308 4.470 0.028 0.000 0.270 504 S C -0.526 174.112 174.600 0.064 0.000 1.166 504 S CA -0.476 57.759 58.200 0.058 0.000 0.815 504 S CB 1.463 64.692 63.200 0.047 0.000 1.139 504 S HN 1.241 nan 8.310 nan 0.000 0.472 505 G N -1.103 107.735 108.800 0.063 0.000 2.660 505 G HA2 0.747 4.724 3.960 0.028 0.000 0.290 505 G HA3 0.747 4.724 3.960 0.028 0.000 0.290 505 G C -0.454 174.483 174.900 0.062 0.000 1.432 505 G CA -0.288 44.853 45.100 0.069 0.000 0.807 505 G HN 1.571 nan 8.290 nan 0.000 0.485 506 A N -0.576 122.281 122.820 0.063 0.000 2.606 506 A HA 0.769 5.106 4.320 0.028 0.000 0.290 506 A C 1.044 178.663 177.584 0.059 0.000 1.174 506 A CA 0.817 52.886 52.037 0.054 0.000 0.958 506 A CB -0.364 18.665 19.000 0.047 0.000 1.194 506 A HN 1.893 nan 8.150 nan 0.000 0.526 507 A N 0.648 123.513 122.820 0.076 0.000 2.425 507 A HA 0.541 4.878 4.320 0.028 0.000 0.242 507 A C 0.236 177.857 177.584 0.062 0.000 1.077 507 A CA 0.284 52.371 52.037 0.082 0.000 0.781 507 A CB 0.200 19.276 19.000 0.127 0.000 1.020 507 A HN 0.433 nan 8.150 nan 0.000 0.494 508 K N 0.160 120.590 120.400 0.049 0.000 2.371 508 K HA 0.577 4.914 4.320 0.028 0.000 0.251 508 K C -0.273 176.345 176.600 0.030 0.000 0.934 508 K CA -0.337 55.971 56.287 0.034 0.000 0.798 508 K CB 2.487 35.000 32.500 0.021 0.000 1.204 508 K HN 0.840 nan 8.250 nan 0.000 0.427 509 G N 2.713 111.531 108.800 0.029 0.000 2.530 509 G HA2 0.671 4.648 3.960 0.028 0.000 0.316 509 G HA3 0.671 4.648 3.960 0.028 0.000 0.316 509 G C -1.065 173.853 174.900 0.029 0.000 1.298 509 G CA -0.538 44.578 45.100 0.027 0.000 0.948 509 G HN 0.366 nan 8.290 nan 0.000 0.486 510 L N 1.002 122.240 121.223 0.026 0.000 2.371 510 L HA 0.603 4.959 4.340 0.028 0.000 0.262 510 L C -0.138 176.780 176.870 0.080 0.000 1.006 510 L CA -1.046 53.820 54.840 0.042 0.000 0.818 510 L CB 2.777 44.850 42.059 0.024 0.000 1.354 510 L HN 0.338 nan 8.230 nan 0.000 0.415 511 K N 1.228 121.699 120.400 0.118 0.000 2.203 511 K HA 0.842 5.179 4.320 0.028 0.000 0.251 511 K C -0.958 175.752 176.600 0.182 0.000 0.944 511 K CA -0.681 55.739 56.287 0.221 0.000 0.829 511 K CB 2.310 34.975 32.500 0.274 0.000 1.125 511 K HN 0.648 nan 8.250 nan 0.000 0.430 512 A N 2.428 125.404 122.820 0.260 0.000 2.385 512 A HA 0.319 4.656 4.320 0.028 0.000 0.290 512 A C -0.277 177.452 177.584 0.241 0.000 1.094 512 A CA -0.683 51.467 52.037 0.189 0.000 0.729 512 A CB 0.675 19.768 19.000 0.155 0.000 1.194 512 A HN 0.827 nan 8.150 nan 0.000 0.442 513 K N 0.746 121.217 120.400 0.117 0.000 2.402 513 K HA 0.164 4.501 4.320 0.028 0.000 0.203 513 K C 0.324 176.953 176.600 0.049 0.000 1.077 513 K CA 0.877 57.205 56.287 0.067 0.000 1.051 513 K CB 1.017 33.459 32.500 -0.097 0.000 0.907 513 K HN 0.837 nan 8.250 nan 0.000 0.554 514 T N -4.500 110.084 114.554 0.051 0.000 2.865 514 T HA 0.366 4.733 4.350 0.028 0.000 0.294 514 T C 1.122 175.851 174.700 0.048 0.000 1.119 514 T CA -0.545 61.578 62.100 0.039 0.000 1.007 514 T CB 1.703 70.583 68.868 0.021 0.000 1.225 514 T HN -0.020 nan 8.240 nan 0.000 0.515 515 G N 0.020 108.843 108.800 0.038 0.000 2.408 515 G HA2 0.108 4.085 3.960 0.028 0.000 0.217 515 G HA3 0.108 4.085 3.960 0.028 0.000 0.217 515 G C 1.479 176.403 174.900 0.040 0.000 1.150 515 G CA 0.761 45.884 45.100 0.039 0.000 0.776 515 G HN 1.122 nan 8.290 nan 0.000 0.542 516 G N 0.565 109.384 108.800 0.032 0.000 2.418 516 G HA2 -0.149 3.827 3.960 0.028 0.000 0.217 516 G HA3 -0.149 3.827 3.960 0.028 0.000 0.217 516 G C 1.611 176.533 174.900 0.038 0.000 1.158 516 G CA 1.086 46.204 45.100 0.030 0.000 0.771 516 G HN 0.518 nan 8.290 nan 0.000 0.545 517 E N -0.499 119.725 120.200 0.041 0.000 2.106 517 E HA -0.055 4.312 4.350 0.028 0.000 0.192 517 E C 2.368 179.008 176.600 0.067 0.000 0.984 517 E CA 0.484 56.913 56.400 0.048 0.000 0.806 517 E CB -0.134 29.595 29.700 0.048 0.000 0.750 517 E HN 0.324 nan 8.360 nan 0.000 0.458 518 L N 0.983 122.255 121.223 0.081 0.000 2.017 518 L HA -0.126 4.231 4.340 0.028 0.000 0.208 518 L C 2.179 179.111 176.870 0.104 0.000 1.073 518 L CA 2.042 56.947 54.840 0.109 0.000 0.745 518 L CB -0.693 41.435 42.059 0.115 0.000 0.894 518 L HN 0.035 nan 8.230 nan 0.000 0.432 519 A N -0.904 121.962 122.820 0.076 0.000 1.902 519 A HA -0.248 4.089 4.320 0.028 0.000 0.217 519 A C 2.252 179.872 177.584 0.061 0.000 1.181 519 A CA 1.744 53.821 52.037 0.067 0.000 0.623 519 A CB -0.708 18.321 19.000 0.048 0.000 0.818 519 A HN 0.526 nan 8.150 nan 0.000 0.443 520 E N 0.193 120.424 120.200 0.051 0.000 2.077 520 E HA -0.067 4.300 4.350 0.028 0.000 0.193 520 E C 2.042 178.667 176.600 0.043 0.000 0.989 520 E CA 1.591 58.016 56.400 0.042 0.000 0.800 520 E CB -0.471 29.250 29.700 0.035 0.000 0.746 520 E HN 0.478 nan 8.360 nan 0.000 0.452 521 A N 0.224 123.075 122.820 0.051 0.000 1.930 521 A HA -0.090 4.246 4.320 0.028 0.000 0.217 521 A C 2.349 179.953 177.584 0.034 0.000 1.175 521 A CA 1.279 53.339 52.037 0.038 0.000 0.627 521 A CB -0.614 18.412 19.000 0.043 0.000 0.815 521 A HN 0.330 nan 8.150 nan 0.000 0.443 522 I N -0.447 120.167 120.570 0.074 0.000 2.226 522 I HA -0.280 3.907 4.170 0.028 0.000 0.245 522 I C 2.504 178.657 176.117 0.060 0.000 1.100 522 I CA 1.815 63.170 61.300 0.092 0.000 1.374 522 I CB -0.222 37.877 38.000 0.164 0.000 1.057 522 I HN 0.400 nan 8.210 nan 0.000 0.413 523 K N 0.950 121.382 120.400 0.053 0.000 2.034 523 K HA -0.227 4.110 4.320 0.028 0.000 0.214 523 K C 2.050 178.668 176.600 0.029 0.000 1.051 523 K CA 2.091 58.402 56.287 0.039 0.000 0.931 523 K CB -0.150 32.371 32.500 0.035 0.000 0.715 523 K HN 0.105 nan 8.250 nan 0.000 0.446 524 V N 1.120 121.048 119.914 0.023 0.000 2.343 524 V HA -0.254 3.882 4.120 0.028 0.000 0.247 524 V C 2.462 178.562 176.094 0.009 0.000 1.051 524 V CA 1.945 64.255 62.300 0.016 0.000 1.036 524 V CB -0.800 31.032 31.823 0.014 0.000 0.654 524 V HN 0.555 nan 8.190 nan 0.000 0.451 525 A N -0.122 122.697 122.820 -0.002 0.000 1.883 525 A HA -0.202 4.134 4.320 0.028 0.000 0.217 525 A C 2.217 179.804 177.584 0.004 0.000 1.186 525 A CA 2.001 54.027 52.037 -0.019 0.000 0.624 525 A CB -0.623 18.338 19.000 -0.065 0.000 0.822 525 A HN 0.504 nan 8.150 nan 0.000 0.444 526 L N -1.062 120.174 121.223 0.022 0.000 2.131 526 L HA -0.173 4.184 4.340 0.028 0.000 0.210 526 L C 2.882 179.768 176.870 0.027 0.000 1.092 526 L CA 0.980 55.838 54.840 0.031 0.000 0.759 526 L CB -0.368 41.716 42.059 0.041 0.000 0.903 526 L HN 0.460 nan 8.230 nan 0.000 0.435 527 A N -0.897 121.937 122.820 0.023 0.000 2.123 527 A HA -0.066 4.271 4.320 0.028 0.000 0.214 527 A C 1.055 178.652 177.584 0.021 0.000 1.152 527 A CA 0.219 52.269 52.037 0.022 0.000 0.728 527 A CB -0.406 18.607 19.000 0.021 0.000 0.814 527 A HN 0.354 nan 8.150 nan 0.000 0.464 528 N N 1.183 119.895 118.700 0.020 0.000 2.439 528 N HA 0.093 4.850 4.740 0.028 0.000 0.243 528 N C 0.878 176.404 175.510 0.026 0.000 1.088 528 N CA 0.811 53.875 53.050 0.022 0.000 0.940 528 N CB 0.688 39.187 38.487 0.019 0.000 1.180 528 N HN 0.255 nan 8.380 nan 0.000 0.505 529 T N -1.156 113.415 114.554 0.028 0.000 3.107 529 T HA 0.148 4.514 4.350 0.028 0.000 0.249 529 T C 0.323 175.044 174.700 0.036 0.000 1.096 529 T CA 0.208 62.327 62.100 0.031 0.000 1.012 529 T CB 0.222 69.107 68.868 0.028 0.000 0.977 529 T HN 0.217 nan 8.240 nan 0.000 0.527 530 D N 0.880 121.302 120.400 0.038 0.000 2.398 530 D HA 0.365 5.022 4.640 0.028 0.000 0.210 530 D C 0.927 177.257 176.300 0.051 0.000 1.094 530 D CA 0.280 54.305 54.000 0.042 0.000 0.839 530 D CB 1.082 41.905 40.800 0.038 0.000 0.963 530 D HN 0.623 nan 8.370 nan 0.000 0.506 531 G N 0.763 109.595 108.800 0.053 0.000 2.506 531 G HA2 0.389 4.365 3.960 0.028 0.000 0.292 531 G HA3 0.389 4.365 3.960 0.028 0.000 0.292 531 G C -3.105 171.831 174.900 0.061 0.000 1.425 531 G CA -0.960 44.178 45.100 0.065 0.000 0.788 531 G HN -0.300 nan 8.290 nan 0.000 0.490 532 P HA 0.351 nan 4.420 nan 0.000 0.272 532 P C -0.529 176.796 177.300 0.042 0.000 1.223 532 P CA 0.142 63.281 63.100 0.064 0.000 0.784 532 P CB 1.176 32.934 31.700 0.096 0.000 0.923 533 T N 2.587 117.141 114.554 -0.001 0.000 2.815 533 T HA 0.404 4.771 4.350 0.028 0.000 0.289 533 T C -0.223 174.423 174.700 -0.089 0.000 1.000 533 T CA -0.415 61.664 62.100 -0.035 0.000 0.958 533 T CB 0.444 69.277 68.868 -0.058 0.000 0.944 533 T HN 0.292 nan 8.240 nan 0.000 0.442 534 L N 5.163 126.353 121.223 -0.055 0.000 2.264 534 L HA 0.623 4.980 4.340 0.028 0.000 0.289 534 L C -0.914 175.879 176.870 -0.127 0.000 1.044 534 L CA -0.739 54.040 54.840 -0.103 0.000 0.807 534 L CB 0.374 42.408 42.059 -0.041 0.000 1.192 534 L HN 0.638 nan 8.230 nan 0.000 0.425 535 I N 5.239 125.679 120.570 -0.215 0.000 2.330 535 I HA 0.224 4.410 4.170 0.028 0.000 0.286 535 I C 0.064 176.124 176.117 -0.095 0.000 1.025 535 I CA -0.289 60.926 61.300 -0.142 0.000 1.197 535 I CB 1.322 39.200 38.000 -0.204 0.000 1.358 535 I HN 0.624 nan 8.210 nan 0.000 0.467 536 E N 6.412 126.583 120.200 -0.049 0.000 2.070 536 E HA 0.201 4.567 4.350 0.028 0.000 0.282 536 E C -1.142 175.405 176.600 -0.088 0.000 1.104 536 E CA -0.515 55.809 56.400 -0.126 0.000 0.876 536 E CB 0.605 30.261 29.700 -0.075 0.000 1.055 536 E HN 0.610 nan 8.360 nan 0.000 0.401 537 C N 5.945 125.167 119.300 -0.131 0.000 2.285 537 C HA 0.369 4.846 4.460 0.028 0.000 0.335 537 C C -0.409 174.524 174.990 -0.095 0.000 1.267 537 C CA -0.773 58.248 59.018 0.004 0.000 1.762 537 C CB -0.905 26.870 27.740 0.059 0.000 2.365 537 C HN 0.597 nan 8.230 nan 0.000 0.527 538 F N 5.048 125.011 119.950 0.023 0.000 2.391 538 F HA 0.654 5.198 4.527 0.028 0.000 0.359 538 F C 0.613 176.425 175.800 0.019 0.000 1.122 538 F CA -0.480 57.532 58.000 0.020 0.000 1.120 538 F CB 0.438 39.448 39.000 0.017 0.000 1.142 538 F HN 0.481 nan 8.300 nan 0.000 0.483 539 I N -0.490 120.165 120.570 0.141 0.000 3.074 539 I HA 0.916 5.102 4.170 0.028 0.000 0.310 539 I C 0.115 176.286 176.117 0.089 0.000 1.153 539 I CA -1.373 59.987 61.300 0.099 0.000 0.993 539 I CB 1.774 39.808 38.000 0.057 0.000 1.237 539 I HN 0.527 nan 8.210 nan 0.000 0.443 540 G N 1.195 110.037 108.800 0.070 0.000 2.539 540 G HA2 0.242 4.219 3.960 0.028 0.000 0.258 540 G HA3 0.242 4.219 3.960 0.028 0.000 0.258 540 G C 0.494 175.427 174.900 0.054 0.000 1.202 540 G CA -0.468 44.672 45.100 0.067 0.000 0.851 540 G HN 0.984 nan 8.290 nan 0.000 0.556 541 R N 0.070 120.605 120.500 0.059 0.000 2.103 541 R HA -0.129 4.228 4.340 0.028 0.000 0.242 541 R C 1.657 177.968 176.300 0.018 0.000 1.142 541 R CA 2.077 58.199 56.100 0.038 0.000 0.960 541 R CB -0.094 30.223 30.300 0.029 0.000 0.858 541 R HN 0.556 nan 8.270 nan 0.000 0.439 542 E N 0.245 120.453 120.200 0.014 0.000 2.489 542 E HA -0.028 4.338 4.350 0.028 0.000 0.193 542 E C -0.406 176.193 176.600 -0.002 0.000 1.057 542 E CA 0.338 56.739 56.400 0.001 0.000 0.866 542 E CB 0.221 29.919 29.700 -0.003 0.000 0.916 542 E HN 0.255 nan 8.360 nan 0.000 0.500 543 D N 1.038 121.443 120.400 0.008 0.000 2.551 543 D HA 0.039 4.695 4.640 0.028 0.000 0.223 543 D C -0.750 175.551 176.300 0.002 0.000 1.144 543 D CA -0.333 53.670 54.000 0.006 0.000 1.025 543 D CB -0.528 40.283 40.800 0.017 0.000 1.085 543 D HN 0.177 nan 8.370 nan 0.000 0.506 544 C N 0.652 119.945 119.300 -0.012 0.000 2.973 544 C HA 0.864 5.340 4.460 0.028 0.000 0.329 544 C C 0.743 175.709 174.990 -0.040 0.000 1.327 544 C CA -0.720 58.286 59.018 -0.020 0.000 1.632 544 C CB 0.745 28.465 27.740 -0.033 0.000 2.098 544 C HN 0.476 nan 8.230 nan 0.000 0.469 545 T N -1.071 113.453 114.554 -0.050 0.000 2.855 545 T HA 0.194 4.561 4.350 0.028 0.000 0.314 545 T C 0.685 175.308 174.700 -0.128 0.000 1.077 545 T CA 0.320 62.380 62.100 -0.066 0.000 1.095 545 T CB 0.356 69.201 68.868 -0.039 0.000 0.987 545 T HN 0.827 nan 8.240 nan 0.000 0.546 546 E N 0.891 121.032 120.200 -0.097 0.000 2.106 546 E HA -0.138 4.228 4.350 0.028 0.000 0.192 546 E C 2.105 178.604 176.600 -0.168 0.000 0.984 546 E CA 1.225 57.562 56.400 -0.105 0.000 0.806 546 E CB -0.037 29.624 29.700 -0.065 0.000 0.750 546 E HN 0.785 nan 8.360 nan 0.000 0.458 547 E N 0.802 120.880 120.200 -0.204 0.000 2.085 547 E HA -0.209 4.158 4.350 0.028 0.000 0.194 547 E C 1.947 178.150 176.600 -0.663 0.000 0.994 547 E CA 0.728 56.941 56.400 -0.311 0.000 0.801 547 E CB -0.159 29.458 29.700 -0.138 0.000 0.743 547 E HN 0.108 nan 8.360 nan 0.000 0.453 548 L N 0.303 120.930 121.223 -0.993 0.000 2.046 548 L HA -0.161 4.196 4.340 0.028 0.000 0.208 548 L C 2.034 178.692 176.870 -0.353 0.000 1.077 548 L CA 1.468 55.690 54.840 -1.029 0.000 0.747 548 L CB -0.487 41.130 42.059 -0.738 0.000 0.896 548 L HN 0.021 nan 8.230 nan 0.000 0.432 549 V N 0.004 119.770 119.914 -0.247 0.000 2.287 549 V HA -0.342 3.794 4.120 0.028 0.000 0.248 549 V C 2.623 178.657 176.094 -0.101 0.000 1.053 549 V CA 2.393 64.615 62.300 -0.130 0.000 1.027 549 V CB -0.818 30.945 31.823 -0.101 0.000 0.646 549 V HN 0.492 nan 8.190 nan 0.000 0.447 550 K N -1.359 118.973 120.400 -0.113 0.000 2.025 550 K HA -0.210 4.127 4.320 0.028 0.000 0.207 550 K C 1.983 178.552 176.600 -0.051 0.000 1.049 550 K CA 1.854 58.096 56.287 -0.076 0.000 0.933 550 K CB -0.330 32.127 32.500 -0.071 0.000 0.714 550 K HN 0.607 nan 8.250 nan 0.000 0.438 551 W N 1.570 122.693 121.300 -0.296 0.000 2.358 551 W HA -0.104 4.572 4.660 0.026 0.000 0.303 551 W C 1.944 178.345 176.519 -0.196 0.000 1.208 551 W CA 1.862 59.040 57.345 -0.278 0.000 1.274 551 W CB -0.530 28.710 29.460 -0.367 0.000 1.138 551 W HN 0.090 nan 8.180 nan 0.000 0.515 552 G N 0.547 109.342 108.800 -0.010 0.000 2.442 552 G HA2 -0.355 3.622 3.960 0.028 0.000 0.219 552 G HA3 -0.355 3.622 3.960 0.028 0.000 0.219 552 G C 1.508 176.279 174.900 -0.215 0.000 1.141 552 G CA 1.235 46.245 45.100 -0.150 0.000 0.763 552 G HN 0.352 nan 8.290 nan 0.000 0.554 553 K N 0.083 120.395 120.400 -0.148 0.000 2.057 553 K HA -0.068 4.268 4.320 0.028 0.000 0.206 553 K C 2.662 179.173 176.600 -0.148 0.000 1.050 553 K CA 0.690 56.908 56.287 -0.114 0.000 0.935 553 K CB -0.040 32.415 32.500 -0.075 0.000 0.715 553 K HN 0.050 nan 8.250 nan 0.000 0.439 554 R N 0.412 120.785 120.500 -0.212 0.000 2.092 554 R HA -0.047 4.310 4.340 0.028 0.000 0.231 554 R C 2.321 178.460 176.300 -0.269 0.000 1.119 554 R CA 0.848 56.824 56.100 -0.207 0.000 0.970 554 R CB -0.830 29.342 30.300 -0.214 0.000 0.864 554 R HN 0.125 nan 8.270 nan 0.000 0.440 555 V N 1.539 121.172 119.914 -0.468 0.000 2.295 555 V HA -0.217 3.919 4.120 0.028 0.000 0.246 555 V C 2.571 178.542 176.094 -0.206 0.000 1.049 555 V CA 1.879 63.912 62.300 -0.446 0.000 1.024 555 V CB -0.861 30.459 31.823 -0.837 0.000 0.648 555 V HN 0.315 nan 8.190 nan 0.000 0.447 556 A N -0.038 122.679 122.820 -0.172 0.000 1.883 556 A HA -0.187 4.149 4.320 0.028 0.000 0.217 556 A C 2.413 179.967 177.584 -0.050 0.000 1.186 556 A CA 2.356 54.349 52.037 -0.074 0.000 0.624 556 A CB -0.849 18.134 19.000 -0.028 0.000 0.822 556 A HN 0.591 nan 8.150 nan 0.000 0.444 557 A N -0.329 122.460 122.820 -0.052 0.000 1.898 557 A HA 0.192 4.529 4.320 0.028 0.000 0.216 557 A C 2.514 180.103 177.584 0.008 0.000 1.181 557 A CA 2.053 54.079 52.037 -0.019 0.000 0.620 557 A CB -1.015 17.974 19.000 -0.018 0.000 0.819 557 A HN 1.076 nan 8.150 nan 0.000 0.442 558 A N 0.443 123.270 122.820 0.012 0.000 1.902 558 A HA -0.207 4.129 4.320 0.028 0.000 0.217 558 A C 1.900 179.533 177.584 0.082 0.000 1.181 558 A CA 1.885 53.979 52.037 0.095 0.000 0.623 558 A CB -0.661 18.398 19.000 0.100 0.000 0.818 558 A HN 0.539 nan 8.150 nan 0.000 0.443 559 N N 0.549 119.266 118.700 0.028 0.000 2.166 559 N HA -0.118 4.639 4.740 0.028 0.000 0.186 559 N C 1.782 177.293 175.510 0.000 0.000 1.019 559 N CA 1.856 54.916 53.050 0.016 0.000 0.856 559 N CB -0.414 38.064 38.487 -0.015 0.000 0.993 559 N HN 0.620 nan 8.380 nan 0.000 0.426 560 S N 0.409 116.102 115.700 -0.011 0.000 2.556 560 S HA 0.068 4.555 4.470 0.028 0.000 0.216 560 S C 0.532 175.130 174.600 -0.003 0.000 0.970 560 S CA -0.662 57.526 58.200 -0.021 0.000 0.912 560 S CB -0.062 63.115 63.200 -0.038 0.000 0.790 560 S HN 0.314 nan 8.310 nan 0.000 0.504 561 R N 1.704 122.213 120.500 0.016 0.000 2.585 561 R HA 0.167 4.523 4.340 0.028 0.000 0.275 561 R C -0.663 175.641 176.300 0.007 0.000 1.018 561 R CA -0.121 55.989 56.100 0.017 0.000 1.072 561 R CB 0.152 30.471 30.300 0.033 0.000 0.953 561 R HN 0.135 nan 8.270 nan 0.000 0.419 562 K N 3.148 123.549 120.400 0.002 0.000 2.319 562 K HA 0.130 4.467 4.320 0.028 0.000 0.265 562 K C -1.930 174.667 176.600 -0.006 0.000 1.000 562 K CA -1.210 55.075 56.287 -0.003 0.000 0.943 562 K CB 0.087 32.585 32.500 -0.004 0.000 0.950 562 K HN 0.533 nan 8.250 nan 0.000 0.485 563 P HA -0.056 nan 4.420 nan 0.000 0.265 563 P C -0.838 176.454 177.300 -0.013 0.000 1.187 563 P CA -0.102 62.991 63.100 -0.011 0.000 0.766 563 P CB 0.449 32.143 31.700 -0.010 0.000 0.820 564 V N 2.822 122.726 119.914 -0.018 0.000 2.837 564 V HA 0.215 4.352 4.120 0.028 0.000 0.310 564 V C 0.584 176.667 176.094 -0.018 0.000 1.059 564 V CA -0.802 61.486 62.300 -0.019 0.000 1.004 564 V CB 1.192 33.000 31.823 -0.026 0.000 1.045 564 V HN 0.482 nan 8.190 nan 0.000 0.465 565 N N 2.876 121.567 118.700 -0.016 0.000 2.483 565 N HA 0.201 4.957 4.740 0.028 0.000 0.264 565 N C -0.137 175.364 175.510 -0.016 0.000 1.197 565 N CA -0.008 53.033 53.050 -0.015 0.000 0.927 565 N CB 0.491 38.971 38.487 -0.013 0.000 1.065 565 N HN 0.507 nan 8.380 nan 0.000 0.461 566 K N 0.000 120.391 120.400 -0.015 0.000 2.780 566 K HA 0.000 4.337 4.320 0.028 0.000 0.191 566 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 566 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543